[5,10,15,20-<i>meso</i>-Tetrakis(2-thienyl)porphyrinato-κ^4^<i>N</i>]copper(II)
Yael Diskin-Posner; Srinivasan Balasubramanian; Goutam Kumar Patra; Israel Goldberg; Acta Crystallographica Section E 57 (2001) m346–m348; doi:10.1107/S1600536801011308

data_2200468
_publ_section_title
'[5,10,15,20-<i>meso</i>-Tetrakis(2-thienyl)porphyrinato-\k^4^<i>N</i>]copper(II)'
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m346
_journal_page_last               m348
_journal_paper_doi               10.1107/S1600536801011308
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu(C36 H20 N4 S4)]'
_chemical_formula_moiety         'C36 H20 Cu N4 S4'
_chemical_formula_sum            'C36 H20 Cu N4 S4'
_chemical_formula_weight         700.34
_chemical_name_systematic
;
[5,10,15,20-meso-Tetrakis(2-thienyl)porphyrinato-\k^4^N]copper(II)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2030(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5550(2)
_cell_length_b                   10.9180(3)
_cell_length_c                   20.5590(6)
_cell_measurement_reflns_used    2307
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.72
_cell_volume                     1469.06(7)
_computing_cell_refinement       'DENZO (Otwinowski, 1985)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al, 1996)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full .957
_diffrn_measured_fraction_theta_max .957
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1.0\% \f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0376
_diffrn_reflns_av_sigmaI/netI    .0424
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4433
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  .8567
_exptl_absorpt_correction_T_min  .7072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .882
_refine_diff_density_min         -.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .979
_refine_ls_R_factor_all          .0524
_refine_ls_R_factor_gt           .0459
_refine_ls_shift/su_max          .118
_refine_ls_shift/su_mean         .033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0554P)^2^+6.3287P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1299
_reflns_number_gt                2307
_reflns_number_total             2587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200468
_cod_database_fobs_code          2200468