Di-μ-chloro-bis(aquachlorodimethyltin)‒dichlorodimethyl[2,4,6-tris(2-pyridyl)-1,3,5-triazine]tin (1/2)
Lo, Kong Mun; Kumar Das, V. G.; Ng, Seik Weng; Acta Crystallographica Section C 55 (1999) 1058–1061; doi:10.1107/S0108270199004928

data_2008728
_publ_section_title
;Di-\m-chloro-bis(aquachlorodimethyltin)--dichlorodimethyl[2,4,6-tris(2-pyridyl)-1,3,5-triazine]tin
 (1/2)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1058
_journal_page_last               1061
_journal_paper_doi               10.1107/S0108270199004928
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Sn (C H3)2 Cl2 (H2 O)], [Sn (C H3)2 Cl2 (C18 H12 N6)]'
_chemical_formula_moiety
'[(CH3)2Cl2(C18H12N6)Sn] [(CH3)2Cl2(H2O)Sn]'
_chemical_formula_sum            'C22 H26 Cl4 N6 O Sn2'
_chemical_formula_weight         769.67
_chemical_name_systematic
;
 [Diaquatetrachlorotetramethylditin] -
 [dichlorodimethyl(tris-2-pyridyl-1,3,5-triazine)tin] (1/2)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.414(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.395(2)
_cell_length_b                   13.320(3)
_cell_length_c                   21.162(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      12.0
_cell_volume                     2881.9(9)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5351
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    'H atoms riding, U(H) = 1.5U~eq~(C,O)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3628
_reflns_number_total             5052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1251.cif
_cod_data_source_block           lkm12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0379P)^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^)+(0.0379P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-07-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H52 Cl8 N12 O2 Sn4'
_cod_original_formula_weight         1539.34
_cod_original_formula_moiety
'2[(CH3)2Cl2(C18H12N6)Sn] [(CH3)4Cl4(H2O)2Sn2]'
_cod_original_formula_iupac
'[Sn2 (C H3)4 Cl4 (H2 O)2], 2[Sn (C H3)2 Cl2 (C18 H12 N6)]'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008728