7,8,17,18-Tetrabromo-5,10,15,20-tetraphenylporphyrin, C~44~H~26~Br~4~N~4~
Zou, J.-Z.; Xu, Z.; Li, M.; You, X.-Z.; Wang, H.-Q.; Acta Crystallographica Section C 51 (1995) 760–761; doi:10.1107/S0108270194000053

data_2003351
_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_paper_doi               10.1107/S0108270194000053
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
; From layering a solution of (I) in CHCl~3~ with petroleum
(333-363 K)--piperidine
;
_chemical_formula_sum            'C44 H26 Br4 N4'
_chemical_formula_weight         930
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/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_details     'w = 1/\sF^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1931
_reflns_number_total             2204
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            hu1026.cif
_cod_data_source_block           hu1026a
_cod_depositor_comments
;
 Adding _space_group_symop_id data item values that were accidentally left
 out in the previous revision.

 Antanas Vaitkus,
 2017-11-10

 Changing the space group from '-P 2yac' to '-P 2yn' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\sF^2^' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\sF^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1783.3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003351