Bis{(<i>E</i>)-1-[1-(2-pyridyl)ethylidene]thiosemicarbazonato-κ^3^<i>N</i>,<i>N</i>',<i>S</i>}gallium(III) nitrate
Fan, Ying-Ju; Ma, Jian-Ping; Sun, Zhong-Xi; Acta Crystallographica Section E 63 (2007) m2663–m2663; doi:10.1107/S160053680704799X

data_2215823
_publ_section_title
;Bis{(<i>E</i>)-1-[1-(2-pyridyl)ethylidene]thiosemicarbazonato-\k^3^<i>N</i>,<i>N</i>',<i>S</i>}gallium(III)
 nitrate
;
_journal_coeditor_code           BV2067
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2663
_journal_page_last               m2663
_journal_paper_doi               10.1107/S160053680704799X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ga (C8 H9 N4 S)2] N O3'
_chemical_formula_moiety         'C16 H18 Ga N8 S2 + , N O3 -'
_chemical_formula_sum            'C16 H18 Ga N9 O3 S2'
_chemical_formula_weight         518.23
_chemical_name_systematic
;Bis{(E)-1-[1-(2-pyridyl)ethylidene]thiosemicarbazonato-\k^3^N,N',S}gallium(III)
nitrate
;
_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'
_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                 95.631(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.715(2)
_cell_length_b                   9.7852(17)
_cell_length_c                   18.079(3)
_cell_measurement_reflns_used    5965
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.042
_cell_measurement_theta_min      2.369
_cell_volume                     2062.5(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10446
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.6490
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0477P)^2^+0.6604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3377
_reflns_number_total             3809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2067.cif
_cod_data_source_block           I
_cod_original_cell_volume        2062.4(6)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215823
_cod_database_fobs_code          2215823