Tetraaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')nickel(II) cyclohexane-1,4-dicarboxylate
Yu, Miao; Liu, Shu-Xia; Xie, Lin-Hua; Cao, Rui-Ge; Ren, Yuan-Hang; Acta Crystallographica Section E 63 (2007) m2110–m2110; doi:10.1107/S1600536807032795

data_2214910
_publ_section_title
;
 Tetraaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 cyclohexane-1,4-dicarboxylate
;
_journal_coeditor_code           XU2285
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2110
_journal_page_last               m2110
_journal_paper_doi               10.1107/S1600536807032795
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C10 H8 N2) (H2 O)4] (C8 H10 O4)'
_chemical_formula_moiety         'C10 H16 N2 Ni O4 2+ , C8 H10 O4 2-'
_chemical_formula_sum            'C18 H26 N2 Ni O8'
_chemical_formula_weight         457.12
_chemical_name_systematic
;
Tetraaqua(2,2'-bipyridine-\k^2^N,N')nickel(II)
cyclohexane-1,4-dicarboxylate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.313(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9151(16)
_cell_length_b                   24.642(4)
_cell_length_c                   7.5556(9)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.6
_cell_volume                     2005.4(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART 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  0.024
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5087
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.6
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.049
_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^)+(0.0627P)^2^+7.6283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.127
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                1619
_reflns_number_total             1811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2285.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214910
_cod_database_fobs_code          2214910