Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ<i>N</i>^1^]nickel(II) decahydrate
Sun, Weixuan; Yu, Yaqin; Wang, Guanjun; Wu, Xiaohui; Acta Crystallographica Section E 68 (2012) m10–; doi:10.1107/S1600536811051063

data_2233195
_publ_section_title
;
 Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-\k<i>N</i>^1^]nickel(II)
 decahydrate
;
_journal_coeditor_code           HY2491
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m10
_journal_paper_doi               10.1107/S1600536811051063
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C9 H6 N3 O2)2 (H2 O)4], 10H2 O'
_chemical_formula_moiety         'C18 H20 N6 Ni O8, 10(H2 O)'
_chemical_formula_sum            'C18 H40 N6 Ni O18'
_chemical_formula_weight         687.25
_chemical_name_systematic
;
Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-\k<i>N</i>^1^]nickel(II)
decahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.7120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.840(3)
_cell_length_b                   7.8664(8)
_cell_length_c                   16.8013(17)
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      0.99
_cell_volume                     3150.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8290
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.631
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0451P)^2^+2.4003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                2273
_reflns_number_total             3079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2491.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233195
_cod_database_fobs_code          2233195