Peripherally-metallated porphyrins: preparations, spectroscopic properties and structural studies of trans-[PtBr(MDPP)(PPh3)2](DPP = dianion of 5,15-diphenylporphyrin, M = MnCl, Co, Ni, Zn) and related meso-η1-organoplatinum porphyrins
Hodgson, Margaret J.; Healy, Peter C.; Williams, Michael L.; Arnold, Dennis P.; Journal of the Chemical Society, Dalton Transactions  (2002) 4497–; doi:10.1039/b205295b

data_7011888
_publ_section_title
;
 Peripherally-metallated porphyrins: preparations, spectroscopic
 properties and structural studies of trans-[PtBr(MDPP)(PPh3)2](DPP =
 dianion of 5,15-diphenylporphyrin, M = MnCl, Co, Ni, Zn) and related
 meso-\h1-organoplatinum porphyrins
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4497
_journal_paper_doi               10.1039/b205295b
_journal_year                    2002
_chemical_formula_sum            'C68.5 H50 Br Cl N4 P2 Pt Zn'
_chemical_formula_weight         1366.95
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.386(6)
_cell_length_b                   29.890(7)
_cell_length_c                   14.523(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.6
_cell_volume                     5810(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-2001)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-2001)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-2001)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00336
_diffrn_orient_matrix_UB_12      0.02503
_diffrn_orient_matrix_UB_13      -0.04557
_diffrn_orient_matrix_UB_21      0.00625
_diffrn_orient_matrix_UB_22      0.02200
_diffrn_orient_matrix_UB_23      0.05154
_diffrn_orient_matrix_UB_31      0.07434
_diffrn_orient_matrix_UB_32      -0.00298
_diffrn_orient_matrix_UB_33      -0.00227
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03510
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10676
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        -4.36
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2716.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.78
_refine_diff_density_min         -0.64
_refine_ls_abs_structure_Flack   0.0002(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.502
_refine_ls_goodness_of_fit_ref   1.720
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         6730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.3700
_refine_ls_shift/su_mean         0.0244
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0470
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                6730
_reflns_number_total             10225
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b205295b.txt
_cod_data_source_block           '_419da07_17'
_cod_original_cell_volume        5810(3)
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C68.50 H50 Br Cl N4 P2 Pt Zn '
_cod_database_code               7011888