[<i>meso</i>-5,10,15,20-Tetrakis(5-bromothiophen-2-yl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II)
Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m471–m472; doi:10.1107/S1600536812011671

data_2234250
_publ_section_title
;
 [<i>meso</i>-5,10,15,20-Tetrakis(5-bromothiophen-2-yl)porphyrinato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II)
;
_journal_coeditor_code           HG5191
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m471
_journal_page_last               m472
_journal_paper_doi               10.1107/S1600536812011671
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C36 H16 Br4 N4 S4)]'
_chemical_formula_moiety         'C36 H16 Br4 N4 Ni S4'
_chemical_formula_sum            'C36 H16 Br4 N4 Ni S4'
_chemical_formula_weight         1011.12
_chemical_name_systematic
;
[<i>meso</i>-5,10,15,20-Tetrakis(5-bromothiophen-2-yl)porphyrinato-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II)
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9367(9)
_cell_length_b                   19.0090(9)
_cell_length_c                   16.1742(6)
_cell_measurement_reflns_used    3139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5001
_cell_measurement_theta_min      2.3306
_cell_volume                     6744.6(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11875
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.599
_exptl_absorpt_correction_T_max  0.4006
_exptl_absorpt_correction_T_min  0.2844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.774
_refine_ls_abs_structure_details 'Flack (1983), 1898 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.026(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                4597
_reflns_number_total             5921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5191.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2234250
_cod_database_fobs_code          2234250