Dichlorido{(<i>E</i>)-1-[1-(pyridin-2-yl)ethylidene]thiosemicarbazonato-κ^3^<i>N</i>,<i>N</i>',<i>S</i>}gallium(III)
Fan, Ying-Ju; Ma, Jian-Ping; Sun, Zhong-Xi; Acta Crystallographica Section E 63 (2007) m1540–m1541; doi:10.1107/S1600536807017242

data_2213133
_publ_section_title
Dichlorido{(<i>E</i>)-1-[1-(pyridin-2-yl)ethylidene]thiosemicarbazonato-\k^3^<i>N</i>,<i>N</i>',<i>S</i>}gallium(III)
_journal_coeditor_code           BI2172
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1540
_journal_page_last               m1541
_journal_paper_doi               10.1107/S1600536807017242
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ga (C8 H9 N4 S) Cl2]'
_chemical_formula_moiety         'C8 H9 Cl2 Ga N4 S'
_chemical_formula_sum            'C8 H9 Cl2 Ga N4 S'
_chemical_formula_weight         333.87
_chemical_name_systematic
;
Dichlorido[(<i>E</i>)-1-[1-(pyridin-2-yl)ethylidene]thiosemicarbazonato-
\k^3^<i>N</i>,<i>N</i>',<i>S</i>]gallium(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 118.871(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.248(2)
_cell_length_b                   10.2777(14)
_cell_length_c                   16.327(2)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.039
_cell_measurement_theta_min      2.44
_cell_volume                     2387.6(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6023
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.903
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0305P)^2^+2.1991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                1963
_reflns_number_total             2159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2172.cif
_cod_data_source_block           I
_cod_original_cell_volume        2387.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213133
_cod_database_fobs_code          2213133