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_7115635
_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_sum            'C56.23 H45.24 Cl0.31 N4.96 Pt'
_chemical_formula_weight         996.50
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                87.752(3)
_cell_angle_beta                 83.482(3)
_cell_angle_gamma                77.657(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4746(6)
_cell_length_b                   11.6239(6)
_cell_length_c                   18.2464(11)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.63
_cell_measurement_theta_min      2.29
_cell_volume                     2156.0(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.991
_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     0.7749
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         36.704
_diffrn_reflns_theta_min         2.292
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    4.111
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS, Madison WI'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       plate
_exptl_crystal_F_000             1001
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         16418
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+2.2075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14455
_reflns_number_total             16418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc02548b2.cif
_cod_data_source_block           Pt{T(p-CH3-Ph)C}(p-C6H4CN)(p-C6H4CH3)
_cod_database_code               7115635
_shelx_estimated_absorpt_t_min   0.559
_shelx_estimated_absorpt_t_max   0.960
_shelxl_version_number           2013-3
_shelx_res_checksum              180