#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003351.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_2003351
loop_
_publ_author_name
'Zou, J.-Z.'
'Xu, Z.'
'Li, M.'
'You, X.-Z.'
'Wang, H.-Q.'
_publ_section_title
;
 7,8,17,18-Tetrabromo-5,10,15,20-tetraphenylporphyrin,
 C~44~H~26~Br~4~N~4~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              760
_journal_page_last               761
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C44 H26 Br4 N4'
_chemical_formula_weight         930
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.4(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.945(8)
_cell_length_b                   6.751(8)
_cell_length_c                   19.326(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1784(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3532
_diffrn_reflns_theta_max         25
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.5
_exptl_absorpt_correction_T_max  1.12
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_meas      1.774
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.64
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.89
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     283
_refine_ls_number_reflns         1517
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/\sF^2^
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1931
_reflns_number_total             2204
_reflns_observed_criterion       F~o~>3\s(F~o~)
_[local]_cod_data_source_file    hu1026.cif
_[local]_cod_data_source_block   hu1026a
_[local]_cod_cif_authors_sg_H-M  'P 1 21/n 1'
_[local]_cod_cif_authors_sg_Hall '-P 2yn'
_cod_original_cell_volume        1783.3
_cod_database_code               2003351
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,-y,1/2+z
-1/2-x,+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 .38230(10) .4604(3) .01590(10)
Br2 .24510(10) .7266(2) .10589(8)
C12 .2054(9) .479(2) .0658(7)
C13 .2557(9) .385(2) .0241(7)
C11 .1170(10) .368(2) .0668(7)
C14 .1984(9) .211(2) -.0047(7)
N1 .1145(7) .207(2) .0230(5)
N2 .0778(7) -.1530(10) -.0622(6)
C1 .0491(9) .405(2) .1083(7)
C2 .2222(9) .078(2) -.0532(7)
C21 .0691(9) .555(2) .1648(7)
C22 .1360(10) .514(2) .2272(7)
C23 .1520(10) .651(2) .2808(7)
C24 .1040(10) .827(2) .2732(9)
C25 .0400(10) .873(2) .2133(9)
C26 .0200(10) .737(2) .1597(7)
C31 .3055(9) .110(2) -.0875(7)
C32 .2950(10) .259(3) -.1409(9)
C33 .4600(10) .185(3) -.1560(9)
C34 .3810(10) .299(3) -.1700(10)
C35 .4690(10) .034(4) -.1060(10)
C36 .3880(10) .001(2) -.0732(8)
C41 .1650(10) -.089(2) -.0778(7)
C42 .1831(9) -.219(2) -.1345(6)
C43 .1050(10) -.344(2) -.1504(7)
C44 .0397(9) -.310(2) -.1052(7)
HN2 .0478 -.0969 -.0267
H22 .171 .389 .232
H23 .197 .622 .324
H24 .116 .922 .311
H25 .007 .999 .209
H26 -.028 .766 .118
H32 .244 .352 -.162
H33 .525 .126 -.154
H34 .333 .400 -.188
H35 .532 -.028 -.104
H36 .392 -.103 -.039
H42 .240 -.215 -.156
H43 .082 -.457 -.180
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
Br2 C12 C13 . . 122.0(10) yes
Br2 C12 C11 . . 130.0(10) yes
C13 C12 C11 . . 108.0(10) yes
Br1 C13 C12 . . 123.0(10) yes
Br1 C13 C14 . . 129.0(10) yes
C12 C13 C14 . . 108.0(10) yes
C11 N1 C14 . . 108.0(10) yes
C41 N2 C44 . . 111.0(10) yes
C11 C1 C21 . . 120.0(10) yes
C11 C1 C44 . 2 127.0(10) yes
C21 C1 C44 . 2 113.0(10) yes
C14 C2 C31 . . 122.0(10) yes
C14 C2 C41 . . 123.0(10) yes
C31 C2 C41 . . 114.0(10) yes
C12 C11 C1 . . 127.0(10) yes
N1 C11 C1 . . 124.0(10) yes
C13 C14 N1 . . 108.0(10) yes
C13 C14 C2 . . 126.0(10) yes
N1 C14 C2 . . 126.0(10) yes
N2 C41 C2 . . 130.0(10) yes
N2 C41 C42 . . 105.0(10) yes
C2 C41 C42 . . 124.0(10) yes
C41 C42 C43 . . 107.0(10) yes
C42 C43 C44 . . 110.0(10) yes
N2 C44 C1 . 2 128.0(10) yes
N2 C44 C43 . . 106.0(10) yes
C1 C44 C43 2 . 126.0(10) yes
C12 C11 N1 . . 109.0(10) yes
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
Br1 C13 . 1.860(10) yes
Br2 C12 . 1.880(10) yes
C12 C13 . 1.33(2) yes
C12 C11 . 1.45(2) yes
C13 C14 . 1.47(2) yes
N1 C11 . 1.38(2) yes
N1 C14 . 1.38(2) yes
N2 C41 . 1.38(2) yes
N2 C44 . 1.38(2) yes
C1 C11 . 1.38(2) yes
C1 C21 . 1.47(2) yes
C1 C44 2 1.39(2) yes
C2 C14 . 1.38(2) yes
C2 C31 . 1.46(2) yes
C2 C41 . 1.41(2) yes
C21 C22 . 1.40(2) no
C21 C26 . 1.40(2) no
C22 C23 . 1.37(2) no
C22 H22 . 0.968(14) no
C23 C24 . 1.36(2) no
C23 H23 . 0.962(13) no
C24 C25 . 1.35(2) no
C24 H24 . 0.97(2) no
C25 C26 . 1.37(2) no
C25 H25 . 0.963(15) no
C26 H26 . 0.957(13) no
C31 C32 . 1.43(2) no
C31 C36 . 1.35(2) no
C32 C34 . 1.44(3) no
C32 H32 . 0.98(2) no
C33 C34 . 1.33(3) no
C33 C35 . 1.39(3) no
C33 H33 . 0.98(2) no
C34 H34 . 0.97(2) no
C35 C36 . 1.42(3) no
C35 H35 . 0.97(2) no
C41 C42 . 1.47(2) yes
C42 C43 . 1.36(2) yes
C42 H42 . 0.962(13) no
C43 C44 . 1.40(2) yes
C43 H43 . 0.975(15) no