A 1:1 cocrystal of chloro(4-ethyl-1-isopropylidene-3-thiosemicarbazidato-κ^2^<i>N</i>^3^,<i>S</i>)dimethyltin(IV) and 4-ethyl-1-isopropylidene-3-thiosemicarbazone
Swesi, Abdurazag T.; Farina, Yang; Venkatraman, Ramaiyer; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m3020–m3021; doi:10.1107/S1600536806042607

data_2210937
_publ_section_title
;A 1:1 cocrystal of
 chloro(4-ethyl-1-isopropylidene-3-thiosemicarbazidato-\k^2^<i>N</i>^3^,<i>S</i>)dimethyltin(IV)
 and 4-ethyl-1-isopropylidene-3-thiosemicarbazone
;
_journal_coeditor_code           CI2192
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3020
_journal_page_last               m3021
_journal_paper_doi               10.1107/S1600536806042607
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C H3)2 (C6 H12 N3 S) Cl] , C6 H13 N3 S'
_chemical_formula_moiety         'C8 H18 Cl N3 S1 Sn , C6 H13 N3 S'
_chemical_formula_sum            'C14 H31 Cl N6 S2 Sn'
_chemical_formula_weight         501.71
_chemical_name_systematic
;
chloro(4-ethyl-1-isopropylidene-3-thiosemicarbazidato-
\k^2^N^3^,S)dimethyltin(IV)--4-ethyl-1-isopropylidene-3-thiosemicarbazone
(1/1)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.9040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.488(3)
_cell_length_b                   7.8171(7)
_cell_length_c                   25.693(3)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      3.1
_cell_volume                     4565.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41245
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.85
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0637P)^2^+2.4313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                6852
_reflns_number_total             8034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2192.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210937
_cod_database_fobs_code          2210937