Substitutional disorder in bis[(cyanato-κ<i>O</i>)/hydroxido(0.5/0.5)](5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)tin(IV)
Ben Moussa, Imen; Belkhiria, Mohamed Salah; Najmudin, Shabir; Bonifacio, Cecilia; Nasri, Habib; Acta Crystallographica Section E 67 (2011) m903–m904; doi:10.1107/S1600536811021544

data_2230613
_publ_section_title
;
 Substitutional disorder in
 bis[(cyanato-\k<i>O</i>)/hydroxido(0.5/0.5)](5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)tin(IV)
;
_journal_coeditor_code           DN2696
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m903
_journal_page_last               m904
_journal_paper_doi               10.1107/S1600536811021544
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C44 H28 N4) (C N O) (O H)]'
_chemical_formula_moiety         'C45 H29 N5 O2 Sn'
_chemical_formula_sum            'C45 H29 N5 O2 Sn'
_chemical_formula_weight         790.42
_chemical_name_systematic
bis[(cyanato-\k<i>O</i>)/hydroxido(0.5/0.5)](5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)tin(IV)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.251(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2943(6)
_cell_length_b                   12.6972(7)
_cell_length_c                   13.0711(7)
_cell_measurement_reflns_used    27811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      2.55
_cell_volume                     1709.06(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27811
_diffrn_reflns_theta_full        32.17
_diffrn_reflns_theta_max         32.17
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.727
_refine_diff_density_min         -1.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0357P)^2^+1.5751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                5241
_reflns_number_total             5968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2696.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2230613
_cod_database_fobs_code          2230613