Dichloridobis(1,3-phenylpropane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>')tin(IV) toluene hemisolvate
Thy, Chun Keng; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m992–; doi:10.1107/S1600536810028084

data_2226791
_publ_section_title
;
 Dichloridobis(1,3-phenylpropane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>')tin(IV)
 toluene hemisolvate
;
_journal_coeditor_code           BT5299
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m992
_journal_paper_doi               10.1107/S1600536810028084
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C15 H11 O2)2 Cl2], 0.5C7 H8'
_chemical_formula_moiety         'C30 H22 Cl2 O4 Sn, 0.5C7 H8'
_chemical_formula_sum            'C33.5 H26 Cl2 O4 Sn'
_chemical_formula_weight         682.13
_chemical_name_systematic
;
Dichloridobis(1,3-phenylpropane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>')tin(IV)
toluene hemisolvate
;
_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'
_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                 97.2740(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.00240(10)
_cell_length_b                   21.5554(2)
_cell_length_c                   16.6838(2)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     2854.71(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23143
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6534
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0264P)^2^+1.8695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                6269
_reflns_number_total             6534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5299.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226791
_cod_database_fobs_code          2226791