Bis(methanesulfonato-κ<i>O</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')tin(IV) chloroform trisolvate
Singh, Atul P.; Kim, Hee-Joon; Acta Crystallographica Section E 68 (2012) m626–; doi:10.1107/S1600536812015875

data_2234830
_publ_section_title
;
 Bis(methanesulfonato-\k<i>O</i>)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')tin(IV)
 chloroform trisolvate
;
_journal_coeditor_code           WM2606
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m626
_journal_paper_doi               10.1107/S1600536812015875
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sn (C44 H28 N4) (C H3 O3 S)2], 3C H Cl3'
_chemical_formula_moiety         'C46 H34 N4 O6 S2 Sn, 3(C H Cl3)'
_chemical_formula_sum            'C49 H37 Cl9 N4 O6 S2 Sn'
_chemical_formula_weight         1279.69
_chemical_name_systematic
;
Bis(methanesulfonato-\k<i>O</i>)(5,10,15,20-tetraphenylporphyrinato-
\k^4^<i>N</i>,<i>N</i>'',<i>N</i>'',<i>N</i>''')tin(IV) chloroform trisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 120.9340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.379(2)
_cell_length_b                   11.6269(9)
_cell_length_c                   20.860(3)
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.52
_cell_volume                     5279.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_source         'Turbo X-ray'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22613
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_correction_T_min  0.7652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.856
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+12.8121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                4525
_reflns_number_total             5192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2606.cif
_cod_data_source_block           I
_cod_original_cell_volume        5279.9(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234830
_cod_database_fobs_code          2234830