<i>trans</i>-[2,6-Diacetylpyridine bis(thiosemicarbazone)(1‒)]diphenyltin(IV) Chloride
Moreno, Patricia C.; Francisco, Regina H. P.; Gambardella, M. Teresa do P.; Sousa, Gerimario F. de; Abras, Anuar; Acta Crystallographica Section C 53 (1997) 1411–1414; doi:10.1107/S0108270197007002

data_2006553
_publ_section_title
;
 <i>trans</i>-[2,6-Diacetylpyridine
 bis(thiosemicarbazone)(1--)]diphenyltin(IV) Chloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1411
_journal_page_last               1414
_journal_paper_doi               10.1107/S0108270197007002
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sn (C6 H5)2 (C11 H14 N7 S2)] Cl'
_chemical_formula_structural     '[Sn(C6 H5)2 (C11 H14 N7 S2)]Cl'
_chemical_formula_sum            'C23 H24 Cl N7 S2 Sn'
_chemical_formula_weight         616.77
_chemical_name_systematic
;
trans-diphenyl[2,6-diacetylpyridinebis(thiosemicarbazone)]tin(IV)
chloride
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5370(10)
_cell_length_b                   15.946(5)
_cell_length_c                   18.756(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2550.8(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'DOS 6.0, VAX editor'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SHELX76 (Sheldrick, 1976) and SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5730
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type
'empirical \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.039
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_obs          .036
_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^)+(0.0293P)^2^+5.2803P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.098
_refine_ls_wR_factor_obs         .078
_reflns_number_observed          3805
_reflns_number_total             5165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1300.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0293P)^2^+5.2803P] 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^)+(0.0293P)^2^+5.2803P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2551(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006553