Monoclinic modification of di-<i>n</i>-butyldichlorido(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tin(IV)
Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1669–; doi:10.1107/S1600536810048300

data_2228392
_publ_section_title
;
 Monoclinic modification of
 di-<i>n</i>-butyldichlorido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')tin(IV)
;
_journal_coeditor_code           HG2755
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1669
_journal_paper_doi               10.1107/S1600536810048300
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C4 H9)2 Cl2 (C12 H8 N2)]'
_chemical_formula_moiety         'Sn Cl2 (C4 H9)2 (C12 H8 N2)'
_chemical_formula_sum            'C20 H26 Cl2 N2 Sn'
_chemical_formula_weight         484.02
_chemical_name_systematic
;
di-<i>n</i>-butyldichlorido(1,10-phenanthroline-\k^2^<i>N</i>,<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                 92.125(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1400(2)
_cell_length_b                   10.4566(2)
_cell_length_c                   17.9375(4)
_cell_measurement_reflns_used    13483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1
_cell_measurement_theta_min      4.0
_cell_volume                     2088.04(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent Technologies, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent Technologies, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Agilent SuperNova diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15170
_diffrn_reflns_theta_full        74.16
_diffrn_reflns_theta_max         74.16
_diffrn_reflns_theta_min         3.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.115
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_correction_T_min  0.1955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent Technologies, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.108
_refine_diff_density_min         -1.949
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+6.6598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                10561
_reflns_number_total             11290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2755.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228392
_cod_database_fobs_code          2228392