2,3,12,13-Tetrabromo-5,10,15,20-tetrakis(4-butoxyphenyl)porphyrin 1,2-dichloroethane solvate
Bhyrappa, P.; Arunkumar, C.; Varghese, B.; Acta Crystallographica Section C 64 (2008) o276–o278; doi:10.1107/S0108270108009645

data_2016618
_publ_section_title
;
 2,3,12,13-Tetrabromo-5,10,15,20-tetrakis(4-butoxyphenyl)porphyrin
 1,2-dichloroethane solvate
;
_journal_coeditor_code           SQ3133
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o276
_journal_page_last               o278
_journal_paper_doi               10.1107/S0108270108009645
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C60 H58 Br4 N4 O4 , C2 H4 Cl2'
_chemical_formula_moiety         'C60 H58 Br4 N4 O4 , C2 H4 Cl2'
_chemical_formula_sum            'C62 H62 Br4 Cl2 N4 O4'
_chemical_formula_weight         1317.70
_chemical_name_systematic
;
2,3,12,13-Tetrabromo-5,10,15,20-tetrakis(4-butoxyphenyl)porphyrin
1,2-dichloroethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8426(4)
_cell_length_b                   17.1996(4)
_cell_length_c                   18.0722(4)
_cell_measurement_reflns_used    7087
_cell_measurement_temperature    176(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.95
_cell_volume                     5812.3(2)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'XPREP (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP32 (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      176(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.912
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^+16.8948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                7087
_reflns_number_total             10251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016618
_cod_database_fobs_code          2016618