Platinum corroles
Abraham B. Alemayehu; Hugo Vazquez-Lima; Christine M. Beavers; Kevin J. Gagnon; Jesper Bendix; Abhik Ghosh; Chem.Commun. 50 (2014) 11093–; doi:10.1039/C4cc02548B

data_7115634
_publ_section_title
;
 Platinum corroles
;
_journal_name_full               Chem.Commun.
_journal_page_first              11093
_journal_paper_doi               10.1039/C4cc02548B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C51 H34 N5 Pt'
_chemical_formula_sum            'C51 H34 N5 Pt'
_chemical_formula_weight         911.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                111.157(2)
_cell_angle_beta                 97.191(2)
_cell_angle_gamma                90.470(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5314(3)
_cell_length_b                   12.4762(5)
_cell_length_c                   16.9813(6)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.667
_cell_measurement_theta_min      2.318
_cell_volume                     1865.30(12)
_computing_cell_refinement       'SAINT V8.32B Bruker-AXS, Madison WI'
_computing_data_collection
'Bruker APEX-II v2013.6-2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.32B Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2013/5 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w scans with 0.3 degree steps'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6048
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61462
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        21.277
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         2.672
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS, Madison WI'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       lath
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.115
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+4.3272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7622
_reflns_number_total             7892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc02548b2.cif
_cod_data_source_block           Pt(TPC)(m-C6H4CN)(p-C6H4CH3)
_cod_database_code               7115634
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.659
_shelx_res_checksum              38869