Hexaaquanickel(II) bis{4-[(2-chlorothiazol-5-yl)methoxy]benzoate} dihydrate
Zhang, Hong-Kun; Gao, Jin-Sheng; Jiang, Xiao-Hui; Hou, Guang-Feng; Acta Crystallographica Section E 64 (2008) m585–; doi:10.1107/S1600536808007836

data_2217980
_publ_section_title
;
 Hexaaquanickel(II) bis{4-[(2-chlorothiazol-5-yl)methoxy]benzoate}
 dihydrate
;
_journal_coeditor_code           NG2435
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m585
_journal_paper_doi               10.1107/S1600536808007836
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (H2 O)6] (C11 H7 Cl N O3 S)2, 2H2 O'
_chemical_formula_moiety         'Ni (H2 O)6, 2(C11 H7 Cl N O3 S), 2H2  O'
_chemical_formula_sum            'C22 H30 Cl2 N2 Ni O14 S2'
_chemical_formula_weight         740.21
_chemical_name_systematic
;
Hexaaquanickel(II) bis{4-[(2-chlorothiazol-5-yl)methoxy]benzoate} dihydrate
;
_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
_cell_angle_alpha                78.3880(10)
_cell_angle_beta                 81.2850(10)
_cell_angle_gamma                71.7340(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1844(4)
_cell_length_b                   7.2084(4)
_cell_length_c                   15.5621(8)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.1708
_cell_measurement_theta_min      2.6845
_cell_volume                     746.26(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4613
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.8191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.4113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2496
_reflns_number_total             2862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2435.cif
_cod_data_source_block           I
_cod_database_code               2217980
_cod_database_fobs_code          2217980