(2-Acetylpyridine-κ<i>N</i> 4-phenylthiosemicarbazonato-κ^2^<i>N</i>^1^,<i>S</i>)halogeno-<i>trans</i>-dimethyltin(IV) (halogeno = chloro and bromo)
Francisco, Regina H. P.; Gambardella, M. Teresa do P.; Sousa, Gerimário F. de; Abras, Anuar; Acta Crystallographica Section C 56 (2000) 187–189; doi:10.1107/S0108270199015450

data_2010619
_publ_section_title
;(2-Acetylpyridine-\k<i>N</i>
 4-phenylthiosemicarbazonato-\k^2^<i>N</i>^1^,<i>S</i>)halogeno-<i>trans</i>-dimethyltin(IV)
 (halogeno = chloro and bromo)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              187
_journal_page_last               189
_journal_paper_doi               10.1107/S0108270199015450
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn Br(C14H13N4S) (CH3)2 ]'
_chemical_formula_moiety         '[Sn (CH3)2 Br (C14H13N4S)]'
_chemical_formula_sum            'C16 H19 Br N4 S Sn'
_chemical_formula_weight         497.92
_chemical_name_systematic
;
[2-acetylpyridine-(4-phenylthiosemicarbazonoato)-
N,N,S)]-bromo-transdimethyl-tin(IV),
;
_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                 97.560(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1858(9)
_cell_length_b                   15.3819(18)
_cell_length_c                   12.0726(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     1875.1(3)
_computing_cell_refinement       'CAD-4 software (ENRAF-NONIUS, 1989)'
_computing_data_collection       'CAD-4 software (ENRAF-NONIUS, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SDP (Frenz, 1978)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .966
_diffrn_measured_fraction_theta_max .966
_diffrn_measurement_device_type  '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     .71073
_diffrn_reflns_av_R_equivalents  .050
_diffrn_reflns_av_sigmaI/netI    .079
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5663
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.61
_exptl_absorpt_correction_T_max  .697
_exptl_absorpt_correction_T_min  .548
_exptl_absorpt_correction_type   \y_scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .60
_refine_diff_density_min         -.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          .120
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+3.6976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                3161
_reflns_number_total             5433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fr1234.cif
_cod_data_source_block           (II)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+3.6976P] 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^)+(0.0298P)^2^+3.6976P] 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      'P 21/n'
_cod_database_code               2010619