Bis{[2,6-diacetylpyridine bis(2-furoylhydrazone)(1‒)]dimethyltin(IV)} <i>trans</i>-Tetrachlorodi-methylstannate(IV)
Francisco, Regina H. P.; Moreno, Patricia C.; Gambardella, M. Teresa do P.; Sousa, Gerimario F. de; Mangas, M. Beatriz P.; Abras, Anuar; Acta Crystallographica Section C 54 (1998) 1444–1446; doi:10.1107/S0108270198005940

data_2007760
_publ_section_title
;
 Bis{[2,6-diacetylpyridine bis(2-furoylhydrazone)(1--)]dimethyltin(IV)}
 <i>trans</i>-Tetrachlorodi-methylstannate(IV)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1444
_journal_page_last               1446
_journal_paper_doi               10.1107/S0108270198005940
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Sn (C H3)2 (C19 H16 N5 O4)]2 [Sn Cl4 (C H3)2]'
_chemical_formula_structural
'(Sn (CH3)2 (C19 H16 O4 N5))2 ((CH3)2 Sn Cl4)'
_chemical_formula_sum            'C44 H50 Cl4 N10 O8 Sn3'
_chemical_formula_weight         1344.81
_chemical_name_systematic
;
bis{dimethyl[2,6-diacetylpyridinebis(2-furanecarboxylhydrazone)]tin(IV)}
 trans[dimethyltetraclorostannate(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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.993(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.464(2)
_cell_length_b                   10.087(2)
_cell_length_c                   13.993(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2641.0(7)
_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    '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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5519
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        5.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_obs          0.038
_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^)+(0.0085P)^2^+7.1578P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          3254
_reflns_number_total             5357
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sk1125.cif
_cod_data_source_block           sk1125
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0085P)^2^+7.1578P] 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^)+(0.0085P)^2^+7.1578P] 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/c'
_cod_database_code               2007760