Dibromo[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>]platinum(IV) chloroform acetonitrile solvate
Tate, John R.; Kantardjieff, Katherine; Crundwell, Guy; Mink, Larry M.; Acta Crystallographica Section C 58 (2002) m485–m486; doi:10.1107/S0108270102013859

data_2012937
_publ_section_title
;Dibromo[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-\k^4^<i>N</i>]platinum(IV)
 chloroform acetonitrile solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m485
_journal_page_last               m486
_journal_paper_doi               10.1107/S0108270102013859
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Pt (C48 H36 N4 O4) Br2] , (C H Cl3)0.896 , (C2 H3 N)0.569'
_chemical_formula_moiety
'C48 H36 Br2 N4 O4 Pt , 0.896C H Cl3 , 0.569C2 H3 N'
_chemical_formula_sum            'C50.034 H38.603 Br2 Cl2.688 N4.569 O4 Pt'
_chemical_formula_weight         1348.32
_chemical_melting_point          305
_chemical_name_common
'Platinum(IV)tetra(p-methoxyphenyl)porphyrin dibromide'
_chemical_name_systematic
;
Dibromo[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-\k^4^N]platinum(IV)
chloroform/acetonitrile solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.3480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8727(7)
_cell_length_b                   9.4421(5)
_cell_length_c                   18.5973(9)
_cell_measurement_reflns_used    6264
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      9.51
_cell_volume                     2576.9(2)
_computing_cell_refinement       'SAINT (Siemens, 1996'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'Siemens SMART P3/512 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25609
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                4440
_reflns_number_total             5931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1222.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2012937
_cod_database_fobs_code          2012937