[<i>meso</i>-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) benzene hemisolvate
Prasath, R.; Bhavana, P.; Gupta, Sushil K.; Butcher, Ray J.; Acta Crystallographica Section E 69 (2013) m652–m653; doi:10.1107/S1600536813030468

data_2238956
_publ_section_title
;
 [<i>meso</i>-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II)
 benzene hemisolvate
;
_journal_coeditor_code           ZS2280
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m652
_journal_page_last               m653
_journal_paper_doi               10.1107/S1600536813030468
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C40 H28 N4 S4)], 0.5C6 H6'
_chemical_formula_moiety         'C40 H28 N4 Ni S4, 0.5(C6 H6)'
_chemical_formula_sum            'C43 H31 N4 Ni S4'
_chemical_formula_weight         790.67
_chemical_name_systematic
;[<i>meso</i>-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) benzene
hemisolvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   12.4854(6)
_cell_length_b                   11.3906(5)
_cell_length_c                   28.365(2)
_cell_measurement_reflns_used    1901
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5137
_cell_measurement_theta_min      3.2343
_cell_volume                     4034.0(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1198
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12922
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), using a multi-faceted crystal model
(Clark & Reid (1995)]
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.3847
_exptl_crystal_size_mid          0.2209
_exptl_crystal_size_min          0.0518
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.244
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.35(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     709
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1154P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                2720
_reflns_number_total             5674
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zs2280.cif
_cod_data_source_block           I
_cod_database_code               2238956