Bis(2-naphthoxy)[5,10,15,20-tetra-<i>p</i>-tolylporphyrinato]tin(IV)
Fallon, Gary D.; Lee, Marcia A.-P.; Langford, Steven J.; Acta Crystallographica Section E 57 (2001) m564–m565; doi:10.1107/S1600536801017214

data_2200762
_publ_section_title
;
 Bis(2-naphthoxy)[5,10,15,20-tetra-<i>p</i>-tolylporphyrinato]tin(IV)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m564
_journal_page_last               m565
_journal_paper_doi               10.1107/S1600536801017214
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn (C48 H36 N4) (C10 H7 O)2]'
_chemical_formula_moiety         'C68 H50 N4 O2 Sn1'
_chemical_formula_sum            'C68 H50 N4 O2 Sn'
_chemical_formula_weight         1073.9
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.630(10)
_cell_angle_beta                 110.440(10)
_cell_angle_gamma                96.680(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1660(10)
_cell_length_b                   11.4090(10)
_cell_length_c                   11.7240(10)
_cell_measurement_reflns_used    34660
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     1291.9(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22917
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    .547
_exptl_absorpt_correction_T_max  .953
_exptl_absorpt_correction_T_min  .898
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         .49
_refine_diff_density_min         -.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.91P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .067
_reflns_number_gt                6153
_reflns_number_total             6331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6042.cif
_cod_data_source_block           I
_cod_original_cell_volume        1291.9(2)
_cod_original_formula_sum        'C68 H50 N4 O2 Sn1'
_cod_database_code               2200762
_cod_database_fobs_code          2200762