The first phosphite complex of a metalloporphyrin
Munro, Orde Q.; Camp, Greville L.; Acta Crystallographica Section C 59 (2003) m132–m135; doi:10.1107/S0108270103004384

data_2013311
_publ_section_title
;
 The first phosphite complex of a metalloporphyrin
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m132
_journal_page_last               m135
_journal_paper_doi               10.1107/S0108270103004384
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Mn (C44 H28 N4) (C12 H11 O3 P)] [Sb F6]'
_chemical_formula_moiety         'C56 H39 Mn N4 O3 P 1+, F6 Sb 1-'
_chemical_formula_sum            'C56 H39 F6 Mn N4 O3 P Sb'
_chemical_formula_weight         1137.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.132(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.719(2)
_cell_length_b                   20.817(3)
_cell_length_c                   17.390(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     4953.5(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10668
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple-black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1251P)^2^+2.2623P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                6205
_reflns_number_total             8694
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1160.cif
_cod_data_source_block           I
_cod_original_cell_volume        4953.7(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013311
_cod_database_fobs_code          2013311