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#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010530.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_2010530
loop_
_publ_author_name
'Craig, Fiona J.'
'Kennedy, Alan R.'
'Mulvey, Robert E.'
_publ_section_title
;
Bis[(\m-cyclopentylamino-N:N)dimethylaluminium(III)]
;
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 31
_journal_page_last 32
_journal_volume 56
_journal_year 2000
_chemical_formula_iupac '2[Al(C H3)2(C5 H10 N)]'
_chemical_formula_moiety 'C14 H32 Al2 N2 '
_chemical_formula_sum 'C14 H32 Al2 N2'
_chemical_formula_weight 282.38
_space_group_IT_number 92
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4abw 2nw'
_symmetry_space_group_name_H-M 'P 41 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.380(2)
_cell_length_b 12.380
_cell_length_c 12.018(3)
_cell_measurement_reflns_used 16
_cell_measurement_temperature 295
_cell_measurement_theta_max 13.7
_cell_measurement_theta_min 10.6
_cell_volume 1841.9(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1985)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing_publication_material TEXSAN
_computing_structure_refinement TEXSAN
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature 295
_diffrn_measurement_device 'Rigaku AFC7S diffractometer'
_diffrn_measurement_method \w/2\q
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength .71069
_diffrn_reflns_av_R_equivalents .0274
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 2580
_diffrn_reflns_theta_max 27.50
_diffrn_reflns_theta_min 2.50
_diffrn_standards_decay_% 1.12
_diffrn_standards_interval_count 150
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu .147
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.018
_exptl_crystal_description block
_exptl_crystal_F_000 624.00
_exptl_crystal_size_max .42
_exptl_crystal_size_mid .40
_exptl_crystal_size_min .35
_refine_diff_density_max .23
_refine_diff_density_min -.16
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_obs 1.408
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_constraints 0
_refine_ls_number_parameters 86
_refine_ls_number_reflns 1225
_refine_ls_number_restraints 0
_refine_ls_R_factor_all .1240
_refine_ls_R_factor_obs .046
_refine_ls_shift/esd_max .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme 1/\s^2^(F)
_refine_ls_wR_factor_all .0548
_refine_ls_wR_factor_obs .046
_reflns_number_observed 1225
_reflns_number_total 2133
_reflns_observed_criterion I>2\s(I)
_[local]_cod_data_source_file gd1061.cif
_[local]_cod_data_source_block I
_[local]_cod_chemical_formula_sum_orig 'C14 H32 Al2 N2 '
_cod_original_cell_volume 1841.9(7)
_cod_database_code 2010530
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
' -x, -y,1/2+z'
1/2-y,1/2+x,1/4+z
1/2+y,1/2-x,3/4+z
' +y, +x, -z'
' -y, -x,1/2-z'
1/2-x,1/2+y,1/4-z
1/2+x,1/2-y,3/4-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
Al1 .0565(6) .0522(6) .0428(4) -.0047(5) -.0015(4) -.0039(5)
N1 .051(2) .059(2) .0430(10) .0040(10) .0010(10) .0000(10)
C1 .096(3) .066(2) .069(2) -.005(2) .001(2) -.013(2)
C2 .055(2) .090(3) .065(2) -.006(2) .000(2) -.008(2)
C3 .063(2) .070(2) .046(2) .002(2) .000(2) .013(2)
C4 .102(3) .092(3) .070(2) -.030(2) .002(2) .027(2)
C5 .138(5) .128(4) .083(3) -.024(4) .024(3) .037(3)
C6 .115(4) .144(4) .061(3) .003(3) -.001(3) .026(3)
C7 .108(3) .107(3) .046(2) -.012(3) -.014(2) .010(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Al1 .90291(8) .24031(7) .30234(7) .0505 Uij
N1 .7862(2) .1461(2) .3499(2) .0506 Uij
C1 .8784(3) .3898(3) .3488(3) .0768 Uij
C2 1.0423(3) .1702(3) .3294(3) .0698 Uij
C3 .8009(3) .0683(3) .4416(3) .0599 Uij
C4 .7056(3) -.0026(3) .4656(3) .0880 Uij
C5 .7203(5) -.0409(4) .5825(4) .1162 Uij
C6 .7898(4) .0403(5) .6394(4) .1065 Uij
C7 .8233(3) .1207(3) .5544(3) .0868 Uij
H1 .733(2) .180(2) .364(2) .041(9) Uij
H2 1.0957 .2001 .2804 .0838 Uij
H3 1.0637 .1819 .4052 .0838 Uij
H4 1.0358 .0940 .3158 .0838 Uij
H5 .9323 .4355 .3161 .0922 Uij
H6 .8828 .3945 .4284 .0922 Uij
H7 .8081 .4126 .3248 .0922 Uij
H8 .8611 .0227 .4234 .0719 Uij
H9 .6397 .0376 .4587 .1056 Uij
H10 .7041 -.0628 .4152 .1056 Uij
H11 .6516 -.0460 .6191 .1394 Uij
H12 .7548 -.1104 .5830 .1394 Uij
H13 .7499 .0753 .6976 .1279 Uij
H14 .8523 .0056 .6705 .1279 Uij
H15 .8988 .1369 .5618 .1042 Uij
H16 .7820 .1860 .5622 .1042 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .003 .002 'International Tables'
H .000 .000 'International Tables'
Al .064 .051 'International Tables'
N .006 .003 'International Tables'
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
_geom_angle_publ_flag
N1 Al1 N1 ? 6_665 86.80(10) yes
N1 Al1 C1 ? ? 111.6(2) yes
N1 Al1 C2 ? ? 109.9(2) yes
N1 Al1 C1 6_665 ? 112.20(10) yes
N1 Al1 C2 6_665 ? 110.70(10) yes
C1 Al1 C2 ? ? 120.6(2) yes
Al1 N1 Al1 ? 6_665 92.00(10) yes
Al1 N1 C3 ? ? 121.3(2) yes
Al1 N1 C3 6_665 ? 121.1(2) yes
N1 C3 C4 ? ? 115.4(3) no
N1 C3 C7 ? ? 114.1(3) no
C4 C3 C7 ? ? 102.8(3) no
C3 C4 C5 ? ? 105.7(3) no
C4 C5 C6 ? ? 106.7(4) no
C5 C6 C7 ? ? 107.3(3) no
C3 C7 C6 ? ? 106.0(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 Al1 6_665 2.805(2) no
Al1 N1 ? 1.943(3) yes
Al1 N1 6_665 1.956(3) yes
Al1 C1 ? 1.957(4) yes
Al1 C2 ? 1.959(4) yes
N1 C3 ? 1.474(4) no
C3 C4 ? 1.499(5) no
C3 C7 ? 1.528(5) no
C4 C5 ? 1.494(6) no
C5 C6 ? 1.490(6) no
C6 C7 ? 1.486(6) no