Cubic Metal−Organic Polyhedrons of Nickel(II) Imidazoledicarboxylate Depositing Protons or Alkali Metal Ions
Xu, Qiang; Zou, Ru-Qiang; Zhong, Rui-Qin; Kachi-Terajima, Chihiro; Takamizawa, Satoshi; Crystal Growth & Design 8 (2008) 2458–; doi:10.1021/cg8000762

data_4503578
_publ_section_title
;
 Cubic Metal&#x2212;Organic Polyhedrons of Nickel(II)
 Imidazoledicarboxylate Depositing Protons or Alkali Metal Ions
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2458
_journal_paper_doi               10.1021/cg8000762
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C60 H70 K20 N24 Ni8 O77'
_chemical_formula_weight         3611.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.447(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4185(9)
_cell_length_b                   17.1640(6)
_cell_length_c                   29.4732(10)
_cell_measurement_reflns_used    53442
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.4
_cell_measurement_theta_min      3.1
_cell_volume                     12602.1(8)
_computing_molecular_graphics    Shelxtl
_computing_publication_material  shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.001
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            70240
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    8.223
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.187
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.000085(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         11367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.1060
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2961
_refine_ls_wR_factor_ref         0.3433
_reflns_number_gt                6325
_reflns_number_total             11367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8000762-file003.cif
_cod_data_source_block           2c
_cod_original_cell_volume        12602.1(7)
_cod_database_code               4503578