Crystal structure of bis{aquabis[2-(1H-benzimidazol-2-yl)benzoato-k2N,O]hemi(m-1,10-bis(1,2,4-triazol-1-yl)decane- N:N')nickel(II)} — water (1:4), Ni2(C14H24N6) (C14H9N2O2)4(H2O)2 · 4H2O
Chun Chen; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 274–; doi:

data_8103317
_publ_section_title
;
 Crystal structure of
 bis{aquabis[2-(1H-benzimidazol-2-yl)benzoato-k2N,O]hemi(m-1,10-bis(1,2,4-triazol-1-yl)decane-
 N:N')nickel(II)} --- water (1:4), Ni2(C14H24N6) (C14H9N2O2)4(H2O)2
 &#x00B7; 4H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              274
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C35 H36 N7 Ni O7'
_chemical_formula_weight         725.42
_space_group_IT_number           15
_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
_audit_update_record
;
2011-08-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.720(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.1346(14)
_cell_length_b                   10.6395(3)
_cell_length_c                   26.3965(14)
_cell_measurement_temperature    293(2)
_cell_volume                     6792.7(7)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9113
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     882
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                4614
_reflns_number_total             7833
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3652.cff
_cod_data_source_block           cc
_cod_original_cell_volume        6792.7(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8103317