{4-Phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazidato}{4-phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide}nickel(II) chloride monohydrate
Venkatraman, Ramaiyer; Hossain, Md. Alamgir; Fronczek, Frank R.; Acta Crystallographica Section E 66 (2010) m541–m542; doi:10.1107/S1600536810013280

data_2225768
_publ_section_title
;
 {4-Phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazidato}{4-phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide}nickel(II)
 chloride monohydrate
;
_journal_coeditor_code           BR2143
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m541
_journal_page_last               m542
_journal_paper_doi               10.1107/S1600536810013280
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ni (C12 H11 N4 S2) (C12 H12 N4 S2)] Cl, H2 O'
_chemical_formula_moiety         'C24 H23 N8 Ni S4 +, Cl -, H2 O'
_chemical_formula_sum            'C24 H25 Cl N8 Ni O S4'
_chemical_formula_weight         663.92
_chemical_name_systematic
;
{4-Phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazidato}{4-phenyl-1-[1-
(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide}nickel(II) chloride 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                101.710(8)
_cell_angle_beta                 90.168(8)
_cell_angle_gamma                98.946(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5983(15)
_cell_length_b                   12.929(2)
_cell_length_c                   13.492(2)
_cell_measurement_reflns_used    8157
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     1449.9(4)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
'Nonius KappaCCD diffractometer with an Oxford Cryosystems Cryostream cooler'
_diffrn_measurement_method       '\w and \f 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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31053
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark orange-red'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         8823
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.034
_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^)+(0.0317P)^2^+0.7508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                7120
_reflns_number_total             8823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2225768
_cod_database_fobs_code          2225768