Bis[<i>N</i>'-(2-oxo-1<i>H</i>-indol-3-ylidene)thiophene-2-carbohydrazidato-κ^3^<i>O</i>,<i>N</i>',<i>O</i>']zinc(II) <i>N</i>,<i>N</i>-dimethylformide monosolvate monohydrate
Abdul Halim, Siti Nadiah; Ali, Hapipah Mohd; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1438–; doi:10.1107/S1600536810039504

data_2227325
_publ_section_title
;
 Bis[<i>N</i>'-(2-oxo-1<i>H</i>-indol-3-ylidene)thiophene-2-carbohydrazidato-\k^3^<i>O</i>,<i>N</i>',<i>O</i>']zinc(II)
 <i>N</i>,<i>N</i>-dimethylformide monosolvate monohydrate
;
_journal_coeditor_code           CI5163
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1438
_journal_paper_doi               10.1107/S1600536810039504
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C13 H8 N3 O2 S)2], C3 H7 N O, H2 O'
_chemical_formula_moiety         '[Zn (C13 H8 N3 O2 S)2], C3 H7 N O, H2 O'
_chemical_formula_sum            'C29 H25 N7 O6 S2 Zn'
_chemical_formula_weight         697.05
_chemical_name_systematic
;
Bis[<i>N</i>'-(2-oxo-1<i>H</i>-indol-3-ylidene)thiophene-2-carbohydrazidato-
\k^3^<i>O</i>,<i>N</i>',<i>O</i>']zinc(II)
<i>N</i>,<i>N</i>-dimethylformide monosolvate monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                105.9130(10)
_cell_angle_beta                 100.5310(10)
_cell_angle_gamma                114.7540(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5250(8)
_cell_length_b                   12.0656(8)
_cell_length_c                   13.4643(9)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      2.6
_cell_volume                     1537.25(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13275
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9250
_exptl_absorpt_correction_T_min  0.8117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                3036
_reflns_number_total             6630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5163.cif
_cod_data_source_block           I
_cod_database_code               2227325
_cod_database_fobs_code          2227325