Di-<i>n</i>-butylbis(2-phenylquinazoline-4-thiolato-<i>N</i>^3^,<i>S</i>)tin(IV)
Viktor Vrábel; Drahomír Oktavec; Július Sivý; Ivan Skačani; Acta Crystallographica Section C 54 (1998) 1790–1791; doi:10.1107/S0108270198007574

data_2007960
_publ_section_title
Di-<i>n</i>-butylbis(2-phenylquinazoline-4-thiolato-<i>N</i>^3^,<i>S</i>)tin(IV)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1790
_journal_page_last               1791
_journal_paper_doi               10.1107/S0108270198007574
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Sn (C4 H9)2 (C14 H9 N2 S)2]'
_chemical_formula_moiety         'C36 H36 N4 S2 Sn'
_chemical_formula_sum            'C36 H36 N4 S2 Sn'
_chemical_formula_weight         707.50
_chemical_name_systematic
;
4-(Di-n-butylstanio)-bis(thio-2-phenylquinazolin)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.88(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.112(12)
_cell_length_b                   11.091(8)
_cell_length_c                   15.208(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      6.1
_cell_volume                     3201(4)
_computing_cell_refinement       'P2~1~ Software'
_computing_data_collection       'P2~1~ Software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.154
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3090
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      1.45(2)
_exptl_crystal_density_method    'flotation in bromoform-hexane'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.363
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.822
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_hydrogen_treatment    H_atoms_fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0192P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.070
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1654
_reflns_number_total             3090
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1265.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0192P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0192P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007960