Crystal structure of hexaaquanickel(II) bis[1-(carboxylatomethyl)-1,3-benzimidazol-3-ium-3-acetato] dihydrate, [Ni(H2O)6](C11H9N2O4)2 · 2H2O
Ling Huang; Ding-Ben Chen; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 163–; doi:

data_8102286
_publ_section_title
;
 Crystal structure of hexaaquanickel(II)
 bis[1-(carboxylatomethyl)-1,3-benzimidazol-3-ium-3-acetato] dihydrate,
 [Ni(H2O)6](C11H9N2O4)2 &#x00B7; 2H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              163
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         '2(C11 H9 N2 O4), H12 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C22 H34 N4 Ni O16'
_chemical_formula_weight         669.24
_chemical_name_systematic
;
 hexa-aqua-nickel(II) bis[1-(carboxylatomethyl)
-1,3-benzimidazol-3-ium-3-acetato] dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.5940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2081(6)
_cell_length_b                   14.9198(13)
_cell_length_c                   12.9608(11)
_cell_measurement_reflns_used    7049
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.73
_cell_volume                     1370.1(2)
_computing_cell_refinement       'SAINT-plus (Bruker, 2003)'
_computing_data_collection       'SMART (Burker, 1997-2002)'
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II 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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12585
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.7965
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXTL (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0555P)^2^+0.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3029
_reflns_number_total             3430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2268.cff
_cod_data_source_block           hl-2_0m
_cod_original_sg_symbol_H-M      ' P 21/n'
_cod_database_code               8102286