Crystal structure of dichlorobis(4-amino-1,2,4-triazole)dimethyltin(IV), SnCl2(CH3)2(C2H4N4)2
Mehrdad Pourayoubi; Mahnaz Rostami Chaijan; Teresa Mancilla Percino; Marco A. Leyva Ramírez; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 115–; doi:

data_8103093
_publ_section_title
;
 Crystal structure of dichlorobis(4-amino-1,2,4-triazole)dimethyltin(IV),
 SnCl2(CH3)2(C2H4N4)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              115
_journal_volume                  226
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H14 Cl2 N8 Sn1'
_chemical_formula_sum            'C6 H14 Cl2 N8 Sn'
_chemical_formula_weight         387.84
_chemical_name_common            3a
_chemical_name_systematic
;
Bis (N1-4-Amino-1,2,4-triazole) dimethyltin (IV) dichloride)tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-08-30T13:39:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.856(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.689(2)
_cell_length_b                   7.524(3)
_cell_length_c                   11.359(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     698.5(4)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'Collect (Bruker AXS BV)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  'WinGX publication routines'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008) [6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008 [6])'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.714445E-1
_diffrn_orient_matrix_UB_12      -0.305244E-1
_diffrn_orient_matrix_UB_13      -0.630049E-1
_diffrn_orient_matrix_UB_21      0.901888E-1
_diffrn_orient_matrix_UB_22      0.850807E-1
_diffrn_orient_matrix_UB_23      -0.12318E-2
_diffrn_orient_matrix_UB_31      0.665157E-1
_diffrn_orient_matrix_UB_32      -0.824862E-1
_diffrn_orient_matrix_UB_33      0.692108E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6263
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.4939
_exptl_absorpt_correction_T_min  0.3097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[5]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.087(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.2581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                1322
_reflns_number_total             1517
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3285.cff
_cod_data_source_block           tm09
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C6 H14 Cl2 N8 Sn1'
_cod_database_code               8103093