A novel 8-carboxyindeno[1,2-<i>b</i>]quinoxalin-11-one thiosemicarbazone zinc(II) Schiff base complex
Xi-Quan Che; Yu-Xiang Gao; Jing-Wei Wang; Acta Crystallographica Section C 62 (2006) m440–m442; doi:10.1107/S0108270106027582

data_2015584
_publ_section_title
;
 A novel 8-carboxyindeno[1,2-<i>b</i>]quinoxalin-11-one
 thiosemicarbazone zinc(II) Schiff base complex
;
_journal_coeditor_code           SQ3031
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m440
_journal_page_last               m442
_journal_paper_doi               10.1107/S0108270106027582
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Zn2 (C17 H9 N5 O2 S)2 (C2 H6 O S)2] , 3C2 H6 O S'
_chemical_formula_moiety         'C44 H48 N10 O9 S7 Zn2'
_chemical_formula_sum            'C44 H48 N10 O9 S7 Zn2'
_chemical_formula_weight         1216.08
_chemical_name_systematic
;bis(\m-11-thiosemicarbazonoindeno[1,2-b]quinoxaline-8-carboxylato)bis[(dimethyl
sulfoxide)zinc(II)]
 dimethyl sulfoxide trisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                76.490(5)
_cell_angle_beta                 80.577(5)
_cell_angle_gamma                79.533(5)
_cell_formula_units_Z            2
_cell_length_a                   11.716(3)
_cell_length_b                   15.063(4)
_cell_length_c                   15.837(4)
_cell_measurement_reflns_used    286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.56
_cell_measurement_theta_min      2.52
_cell_volume                     2650.7(12)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX2 (Bruker, Year?)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14815
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9680
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0896P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                5453
_reflns_number_total             9680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_cell_volume        2650.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015584
_cod_database_fobs_code          2015584