#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003097
loop_
_publ_author_name
'Alberius Henning, Peter'
'Lidin, Sven'
'Pet\<r\'i\<cek, Va\<clav'
_publ_section_title
;
 Iodo-oxyapatite, the first example from a new class of modulated
 apatites
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              165
_journal_page_last               169
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ca15 (PO4)9 I O]'
_chemical_formula_sum            'Ca15 I O37 P9'
_chemical_formula_weight         1598.8
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.5670(10)
_cell_length_b                   9.5670(10)
_cell_length_c                   20.754(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      1.96
_cell_volume                     1645.1(3)
_diffrn_measurement_device       'area detector'
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .0836
_diffrn_reflns_av_sigmaI/netI    .0639
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            878
_diffrn_reflns_theta_max         23.90
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  .9169
_exptl_absorpt_correction_T_min  .8591
_exptl_absorpt_correction_type   'numerical from crystal shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .025
_exptl_crystal_size_min          .025
_refine_diff_density_max         2.50
_refine_diff_density_min         -2.48
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.01
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_number_parameters     72
_refine_ls_number_reflns         878
_refine_ls_R_factor_all          .0937
_refine_ls_R_factor_obs          .0452
_refine_ls_shift/esd_max         .0001
_refine_ls_shift/esd_mean        .0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_wR_factor_all         .0545
_refine_ls_wR_factor_obs         .0459
_reflns_number_observed          419
_reflns_number_total             878
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    os0009.cif
_[local]_cod_data_source_block   iodo
_cod_original_cell_volume        1645.07
_cod_database_code               2003097
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -x,-y,-z
8 -x+y,-x,1/2-z
9 y,-x+y,-z
10 x,y,1/2-z
11 x-y,x,-z
12 -y,x-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(11) .017(3) .010(3) .060(6) .008(2) 0 0
O(12) .017(3) .010(3) .060(6) .008(2) 0 0
O(21) .012(2) .015(2) .011(3) .011(2) 0 0
O(22) .012(2) .015(2) .011(3) .011(2) 0 0
O(31) .029(2) .055(3) .034(3) .033(3) -.021(2) -.029(3)
O(32) .029(2) .055(3) .034(3) .033(3) -.021(2) -.029(3)
O(33) .029(2) .055(3) .034(3) .033(3) -.021(2) -.029(3)
P(11) .0063(9) .0078(9) .0080(10) .0056(7) 0 0
P(12) .0063(9) .0078(9) .0080(10) .0056(7) 0 0
Ca(11) .0114(6) .0114(6) .0080(10) .0057(3) 0 0
Ca(12) .0114(6) .0114(6) .0080(10) .0057(3) 0 0
Ca(13) .0114(6) .0114(6) .0080(10) .0057(3) 0 0
Ca(21) .052(3) .010(2) .017(2) .012(2) 0 0
Ca(22) .0250(10) .0150(10) .0120(10) .0080(10) .0010(10) .0020(10)
I(11) .0033(8) .0033(8) .057(2) .0016(4) 0 0
I(12) .0033(8) .0033(8) .057(2) .0016(4) 0 0
O(41) .0033(8) .0033(8) .057(2) .0016(4) 0 0
O(42) .0033(8) .0033(8) .057(2) .0016(4) 0 0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
O(11) .4730(10) .5900(10) .25 .028(3) 1
O(12) .4599(9) .5848(8) .5930(5) .028(3) 1
O(21) .4810(10) .3280(10) .25 .010(2) 1
O(22) .4886(8) .3353(8) .5830(4) .010(2) 1
O(31) .2680(10) .3600(10) .1901(5) .034(2) 1
O(32) .2831(9) .3750(10) .5186(4) .034(2) 1
O(33) .2450(10) .3180(10) .8634(5) .034(2) 1
P(11) .3731(5) .4048(5) .25 .0063(7) 1
P(12) .3690(3) .3999(3) .5826(2) .0063(7) 1
Ca(11) .333333 .666667 .1665(2) .0103(5) 1
Ca(12) .333333 .666667 .5008(3) .0103(5) 1
Ca(13) .333333 .666667 .8297(2) .0103(5) 1
Ca(21) .2435(5) .0041(4) .25 .028(2) 1
Ca(22) .2765(3) .0144(3) .58590(10) .0180(10) 1
I(11) 0 0 0 .0211(9) .70(10)
I(12) 0 0 .1716(6) .0211(9) .174(3)
O(41) 0 0 .237(3) .0211(9) .35(2)
O(42) 0 0 .384(6) .0211(9) .14(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca .226 .306 International_Tables_Vol_C
P .102 .094 International_Tables_Vol_C
O .011 .006 International_Tables_Vol_C
I -.474 1.812 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O(11) P(11) O(21) . . 111.7(7)
O(11) P(11) O(31) . . 105.5(5)
O(11) P(11) O(31) . 10_555 105.5(5)
O(21) P(11) O(31) . . 112.1(5)
O(21) P(11) O(31) . 10_555 112.1(5)
O(31) P(11) O(31) . 10_555 109.6(6)
O(31) P(11) O(31) 10_555 . 109.6(6)
O(12) P(12) O(22) . . 110.5(4)
O(12) P(12) O(32) . . 104.6(6)
O(12) P(12) O(33) . 10_556 109.3(6)
O(22) P(12) O(32) . . 113.1(6)
O(22) P(12) O(33) . 10_556 109.3(6)
O(32) P(12) O(33) . 10_556 109.9(5)
O(11) Ca(11) O(11) . 8_565 77.7(4)
O(11) Ca(11) O(11) . 3_665 77.7(4)
O(11) Ca(11) O(22) . 2_554 125.4(3)
O(11) Ca(11) O(22) . 4_664 90.7(3)
O(11) Ca(11) O(22) . 6_564 151.6(3)
O(11) Ca(11) O(31) . . 55.2(3)
O(11) Ca(11) O(31) . 3_665 67.5(4)
O(11) Ca(11) O(31) . 5_565 125.4(4)
O(11) Ca(11) O(11) 8_565 . 77.7(4)
O(11) Ca(11) O(11) 8_565 3_665 77.7(3)
O(11) Ca(11) O(22) 8_565 2_554 90.7(3)
O(11) Ca(11) O(22) 8_565 4_664 151.6(4)
O(11) Ca(11) O(22) 8_565 6_564 125.4(4)
O(11) Ca(11) O(31) 8_565 . 67.5(4)
O(11) Ca(11) O(31) 8_565 3_665 125.4(3)
O(11) Ca(11) O(31) 8_565 5_565 55.2(5)
O(11) Ca(11) O(11) 3_665 . 77.7(4)
O(11) Ca(11) O(11) 3_665 8_565 77.7(3)
O(11) Ca(11) O(22) 3_665 2_554 151.6(4)
O(11) Ca(11) O(22) 3_665 4_664 125.4(3)
O(11) Ca(11) O(22) 3_665 6_564 90.7(4)
O(11) Ca(11) O(31) 3_665 . 125.4(4)
O(11) Ca(11) O(31) 3_665 3_665 55.2(4)
O(11) Ca(11) O(31) 3_665 5_565 67.5(4)
O(22) Ca(11) O(22) 2_554 4_664 75.0(3)
O(22) Ca(11) O(22) 2_554 6_564 75.0(3)
O(22) Ca(11) O(31) 2_554 . 70.9(3)
O(22) Ca(11) O(31) 2_554 3_665 143.7(3)
O(22) Ca(11) O(31) 2_554 5_565 84.5(3)
O(22) Ca(11) O(22) 4_664 2_554 75.0(3)
O(22) Ca(11) O(22) 4_664 6_564 75.0(3)
O(22) Ca(11) O(31) 4_664 . 84.5(3)
O(22) Ca(11) O(31) 4_664 3_665 70.9(3)
O(22) Ca(11) O(31) 4_664 5_565 143.7(3)
O(22) Ca(11) O(22) 6_564 2_554 75.0(3)
O(22) Ca(11) O(22) 6_564 4_664 75.0(3)
O(22) Ca(11) O(31) 6_564 . 143.7(3)
O(22) Ca(11) O(31) 6_564 3_665 84.5(3)
O(22) Ca(11) O(31) 6_564 5_565 70.9(3)
O(31) Ca(11) O(31) . 3_665 116.8(4)
O(31) Ca(11) O(31) . 5_565 116.8(3)
O(31) Ca(11) O(31) 3_665 . 116.8(4)
O(31) Ca(11) O(31) 3_665 5_565 116.8(4)
O(31) Ca(11) O(31) 5_565 . 116.8(3)
O(31) Ca(11) O(31) 5_565 3_665 116.8(4)
O(12) Ca(12) O(12) . 3_665 71.3(3)
O(12) Ca(12) O(12) . 5_565 71.3(3)
O(12) Ca(12) O(22) . 7_666 95.2(3)
O(12) Ca(12) O(22) . 9_566 154.3(2)
O(12) Ca(12) O(22) . 11_556 126.1(3)
O(12) Ca(12) O(32) . . 55.6(3)
O(12) Ca(12) O(32) . 3_665 73.0(3)
O(12) Ca(12) O(32) . 5_565 122.8(3)
O(12) Ca(12) O(12) 3_665 . 71.3(3)
O(12) Ca(12) O(12) 3_665 5_565 71.3(3)
O(12) Ca(12) O(22) 3_665 7_666 126.1(2)
O(12) Ca(12) O(22) 3_665 9_566 95.2(3)
O(12) Ca(12) O(22) 3_665 11_556 154.3(3)
O(12) Ca(12) O(32) 3_665 . 122.8(4)
O(12) Ca(12) O(32) 3_665 3_665 55.6(3)
O(12) Ca(12) O(32) 3_665 5_565 73.0(3)
O(12) Ca(12) O(12) 5_565 . 71.3(3)
O(12) Ca(12) O(12) 5_565 3_665 71.3(3)
O(12) Ca(12) O(22) 5_565 7_666 154.3(3)
O(12) Ca(12) O(22) 5_565 9_566 126.1(3)
O(12) Ca(12) O(22) 5_565 11_556 95.2(3)
O(12) Ca(12) O(32) 5_565 . 73.0(3)
O(12) Ca(12) O(32) 5_565 3_665 122.8(3)
O(12) Ca(12) O(32) 5_565 5_565 55.6(3)
O(22) Ca(12) O(22) 7_666 9_566 74.9(3)
O(22) Ca(12) O(22) 7_666 11_556 74.9(3)
O(22) Ca(12) O(32) 7_666 . 81.3(3)
O(22) Ca(12) O(32) 7_666 3_665 70.5(3)
O(22) Ca(12) O(32) 7_666 5_565 142.0(4)
O(22) Ca(12) O(22) 9_566 7_666 74.9(3)
O(22) Ca(12) O(22) 9_566 11_556 74.9(3)
O(22) Ca(12) O(32) 9_566 . 142.0(4)
O(22) Ca(12) O(32) 9_566 3_665 81.3(3)
O(22) Ca(12) O(32) 9_566 5_565 70.5(3)
O(22) Ca(12) O(22) 11_556 7_666 74.9(3)
O(22) Ca(12) O(22) 11_556 9_566 74.9(3)
O(22) Ca(12) O(32) 11_556 . 70.5(3)
O(22) Ca(12) O(32) 11_556 3_665 142.0(3)
O(22) Ca(12) O(32) 11_556 5_565 81.3(3)
O(32) Ca(12) O(32) . 3_665 118.0(4)
O(32) Ca(12) O(32) . 5_565 118.0(3)
O(32) Ca(12) O(32) 3_665 . 118.0(4)
O(32) Ca(12) O(32) 3_665 5_565 118.0(4)
O(32) Ca(12) O(32) 5_565 . 118.0(3)
O(32) Ca(12) O(32) 5_565 3_665 118.0(4)
O(12) Ca(13) O(12) 8_566 10_556 79.1(4)
O(12) Ca(13) O(12) 8_566 12_666 79.1(3)
O(12) Ca(13) O(21) 8_566 7_666 154.1(3)
O(12) Ca(13) O(21) 8_566 2_555 88.8(3)
O(12) Ca(13) O(21) 8_566 9_566 121.2(4)
O(12) Ca(13) O(12) 10_556 8_566 79.1(4)
O(12) Ca(13) O(12) 10_556 12_666 79.1(4)
O(12) Ca(13) O(21) 10_556 7_666 88.8(3)
O(12) Ca(13) O(21) 10_556 2_555 121.2(4)
O(12) Ca(13) O(21) 10_556 9_566 154.1(3)
O(12) Ca(13) O(12) 12_666 8_566 79.1(3)
O(12) Ca(13) O(12) 12_666 10_556 79.1(4)
O(12) Ca(13) O(21) 12_666 7_666 121.2(3)
O(12) Ca(13) O(21) 12_666 2_555 154.1(5)
O(12) Ca(13) O(21) 12_666 9_566 88.8(4)
O(21) Ca(13) O(21) 7_666 2_555 78.0(4)
O(21) Ca(13) O(21) 7_666 9_566 78.0(4)
O(21) Ca(13) O(21) 2_555 7_666 78.0(4)
O(21) Ca(13) O(21) 2_555 9_566 78.0(4)
O(21) Ca(13) O(21) 9_566 7_666 78.0(4)
O(21) Ca(13) O(21) 9_566 2_555 78.0(4)
O(11) Ca(21) O(21) 3_655 . 99.6(4)
O(11) Ca(21) O(31) 3_655 8_555 71.6(4)
O(11) Ca(21) O(31) 3_655 5_555 71.6(4)
O(11) Ca(21) O(33) 3_655 9_556 87.4(4)
O(11) Ca(21) O(33) 3_655 6_554 87.4(4)
O(11) Ca(21) I(12) 3_655 . 137.5(2)
O(11) Ca(21) I(12) 3_655 8_555 137.5(2)
O(11) Ca(21) O(41) 3_655 . 153.6(4)
O(11) Ca(21) O(41) 3_655 8_555 153.6(4)
O(21) Ca(21) O(31) . 8_555 149.2(3)
O(21) Ca(21) O(31) . 5_555 149.2(3)
O(21) Ca(21) O(33) . 9_556 74.6(3)
O(21) Ca(21) O(33) . 6_554 74.6(3)
O(21) Ca(21) I(12) . . 103.0(3)
O(21) Ca(21) I(12) . 8_555 103.0(3)
O(21) Ca(21) O(41) . . 105.9(3)
O(21) Ca(21) O(41) . 8_555 105.9(3)
O(31) Ca(21) O(31) 8_555 5_555 57.7(3)
O(31) Ca(21) O(33) 8_555 9_556 132.4(4)
O(31) Ca(21) O(33) 8_555 6_554 75.5(4)
O(31) Ca(21) I(12) 8_555 . 102.8(3)
O(31) Ca(21) I(12) 8_555 8_555 70.5(3)
O(31) Ca(21) O(41) 8_555 . 89.3(8)
O(31) Ca(21) O(41) 8_555 8_555 82.9(8)
O(31) Ca(21) O(31) 5_555 8_555 57.7(3)
O(31) Ca(21) O(33) 5_555 9_556 75.5(4)
O(31) Ca(21) O(33) 5_555 6_554 132.4(4)
O(31) Ca(21) I(12) 5_555 . 70.5(3)
O(31) Ca(21) I(12) 5_555 8_555 102.8(3)
O(31) Ca(21) O(41) 5_555 . 82.9(8)
O(31) Ca(21) O(41) 5_555 8_555 89.3(8)
O(33) Ca(21) O(33) 9_556 6_554 147.4(3)
O(33) Ca(21) I(12) 9_556 . 65.1(3)
O(33) Ca(21) I(12) 9_556 8_555 133.1(4)
O(33) Ca(21) O(41) 9_556 . 93.0(10)
O(33) Ca(21) O(41) 9_556 8_555 106.0(10)
O(33) Ca(21) O(33) 6_554 9_556 147.4(3)
O(33) Ca(21) I(12) 6_554 . 133.1(4)
O(33) Ca(21) I(12) 6_554 8_555 65.1(3)
O(33) Ca(21) O(41) 6_554 . 106.0(10)
O(33) Ca(21) O(41) 6_554 8_555 93.0(10)
I(12) Ca(21) I(12) . 8_555 70.3(3)
I(12) Ca(21) O(41) . . 29.0(10)
I(12) Ca(21) O(41) . 8_555 42.0(10)
I(12) Ca(21) I(12) 8_555 . 70.3(3)
I(12) Ca(21) O(41) 8_555 . 42.0(10)
I(12) Ca(21) O(41) 8_555 8_555 29.0(10)
O(41) Ca(21) O(41) . 8_555 13(2)
O(41) Ca(21) O(41) 8_555 . 13(2)
O(12) Ca(22) O(22) 3_655 . 109.6(3)
O(12) Ca(22) O(31) 3_655 6_555 85.4(5)
O(12) Ca(22) O(32) 3_655 9_556 89.2(4)
O(12) Ca(22) O(32) 3_655 5_555 72.7(4)
O(12) Ca(22) O(33) 3_655 8_556 77.7(4)
O(12) Ca(22) O(42) 3_655 7_556 143.0(10)
O(22) Ca(22) O(31) . 6_555 73.2(3)
O(22) Ca(22) O(32) . 9_556 70.3(3)
O(22) Ca(22) O(32) . 5_555 149.3(3)
O(22) Ca(22) O(33) . 8_556 155.2(3)
O(22) Ca(22) O(42) . 7_556 103.1(2)
O(31) Ca(22) O(32) 6_555 9_556 138.7(3)
O(31) Ca(22) O(32) 6_555 5_555 136.6(4)
O(31) Ca(22) O(33) 6_555 8_556 84.2(4)
O(31) Ca(22) O(42) 6_555 7_556 89(2)
O(32) Ca(22) O(32) 9_556 5_555 79.2(3)
O(32) Ca(22) O(33) 9_556 8_556 134.3(4)
O(32) Ca(22) O(42) 9_556 7_556 118(2)
O(32) Ca(22) O(32) 5_555 9_556 79.2(3)
O(32) Ca(22) O(33) 5_555 8_556 55.1(3)
O(32) Ca(22) O(42) 5_555 7_556 88.0(10)
O(33) Ca(22) O(42) 8_556 7_556 66.0(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
P(11) O(11) . 1.530(10)
P(11) O(21) . 1.54(2)
P(11) O(31) . 1.520(10)
P(11) O(31) 10_555 1.520(10)
P(12) O(12) . 1.547(7)
P(12) O(22) . 1.548(9)
P(12) O(32) . 1.520(10)
P(12) O(33) 10_556 1.530(10)
Ca(11) O(11) . 2.510(10)
Ca(11) O(11) 8_565 2.510(10)
Ca(11) O(11) 3_665 2.510(10)
Ca(11) O(22) 2_554 2.438(9)
Ca(11) O(22) 4_664 2.438(9)
Ca(11) O(22) 6_564 2.440(10)
Ca(11) O(31) . 2.720(10)
Ca(11) O(31) 3_665 2.718(9)
Ca(11) O(31) 5_565 2.72(2)
Ca(12) O(12) . 2.590(10)
Ca(12) O(12) 3_665 2.590(10)
Ca(12) O(12) 5_565 2.590(10)
Ca(12) O(22) 7_666 2.440(10)
Ca(12) O(22) 9_566 2.440(10)
Ca(12) O(22) 11_556 2.441(9)
Ca(12) O(32) . 2.610(10)
Ca(12) O(32) 3_665 2.609(8)
Ca(12) O(32) 5_565 2.610(10)
Ca(13) O(12) 8_566 2.370(10)
Ca(13) O(12) 10_556 2.370(10)
Ca(13) O(12) 12_666 2.370(10)
Ca(13) O(21) 7_666 2.410(10)
Ca(13) O(21) 2_555 2.407(8)
Ca(13) O(21) 9_566 2.410(10)
Ca(21) O(11) 3_655 2.39(2)
Ca(21) O(21) . 2.781(9)
Ca(21) O(31) 8_555 2.577(9)
Ca(21) O(31) 5_555 2.577(9)
Ca(21) O(33) 9_556 2.450(10)
Ca(21) O(33) 6_554 2.450(10)
Ca(21) I(12) . 2.825(8)
Ca(21) I(12) 8_555 2.825(8)
Ca(21) O(41) . 2.326(8)
Ca(21) O(41) 8_555 2.326(8)
Ca(22) O(12) 3_655 2.310(10)
Ca(22) O(22) . 2.705(6)
Ca(22) O(31) 6_555 2.300(10)
Ca(22) O(32) 9_556 2.334(9)
Ca(22) O(32) 5_555 2.853(8)
Ca(22) O(33) 8_556 2.495(9)
Ca(22) O(42) 7_556 2.65(3)