Metalloporphines: Dimers and Trimers.
Jentzen, Walter; Shelnutt, John A.; Scheidt, W. Robert; Inorganic chemistry 55 (2016) 6294–6299; doi:10.1021/acs.inorgchem.6b00956

data_4348100
_publ_section_title
;
 Metalloporphines: Dimers and Trimers.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6294
_journal_page_last               6299
_journal_paper_doi               10.1021/acs.inorgchem.6b00956
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H12 N4 Pt'
_chemical_formula_sum            'C20 H12 N4 Pt'
_chemical_formula_weight         503.43
_chemical_name_common
; 
 (Porphinato)platinum(II)  
;
_chemical_name_systematic
;
 (Porphinato)platinum(II)  
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.925(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1497(8)
_cell_length_b                   11.9376(8)
_cell_length_c                   12.3200(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.40
_cell_volume                     1460.51(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9306
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    9.617
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.321
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       0.0044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.8103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2849
_reflns_number_total             3097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00956_si_002.cif
_cod_data_source_block           PtP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348100
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.831
_shelx_res_checksum              53202
_shelx_hkl_checksum              92961