A 1:1 Adduct of Aquachlorotriphenyltin with 3,4,7,8-Tetramethyl-1,10-phenanthroline
Ng, S. W.; Acta Crystallographica Section C 52 (1996) 354–356; doi:10.1107/S0108270195009498

data_2004484
_publ_section_title
;
 A 1:1 Adduct of Aquachlorotriphenyltin with
 3,4,7,8-Tetramethyl-1,10-phenanthroline
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              354
_journal_page_last               356
_journal_paper_doi               10.1107/S0108270195009498
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C34 H33 Cl N2 O Sn'
_chemical_formula_sum            'C34 H33 Cl N2 O Sn'
_chemical_formula_weight         639.79
_chemical_name_systematic
;
 Aquachlorotriphenyltin.3,4,7,8-tetramethyl-1,10-phenanthroline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90.101(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.373(4)
_cell_length_b                   10.4066(6)
_cell_length_c                   17.629(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     3003.8(11)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5458
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       cube
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.319
_refine_ls_extinction_coef       0.0092(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_obs          0.0319
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0457P)^2^ + 0.5300P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0814
_refine_ls_wR_factor_obs         0.0730
_reflns_number_observed          4131
_reflns_number_total             5275
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1017.cif
_cod_data_source_block           ipt158
_cod_original_cell_volume        3003.8(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004484