Pillared-Layer Microporous Metal-Organic Frameworks Constructed by Robust Hydrogen Bonds. Synthesis, Characterization, and Magnetic and Adsorption Properties of 2,2'-Biimidazole and Carboxylate Complexes
Bing-Bing Ding; Yan-Qin Weng; Zong-Wan Mao; Chi-Keung Lam; Xiao-Ming Chen; Bao-Hui Ye; Inorganic Chemistry 44 (2005) 8836–8845; doi:10.1021/ic051195k

data_4310107
_publ_contact_author
;
      Ye, Bao-Hui
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou 510275
      P. R. China.        
;
_publ_contact_author_email       cesybh@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
Pillared-Layer Microporous Metal-Organic Frameworks Constructed by Robust
Hydrogen Bonds. Synthesis, Characterization, and Magnetic and Adsorption
Properties of 2,2'-Biimidazole and Carboxylate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8836
_journal_page_last               8845
_journal_paper_doi               10.1021/ic051195k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C33 H28 N16 Ni2 O7'
_chemical_formula_weight         878.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6391(15)
_cell_length_b                   39.530(4)
_cell_length_c                   11.7333(11)
_cell_measurement_reflns_used    24164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      1.03
_cell_volume                     8181.3(13)
_computing_cell_refinement
;
SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., Madison, Wisconsin, USA, 
1997.
;
_computing_data_collection
;
SMART for Windows NT, Bruker AXS Inc., Madison, Wisconsin, USA, 1998.
;
_computing_data_reduction
;
SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., Madison, Wisconsin, USA, 
1997.
;
_computing_molecular_graphics
;
XP, Ver. 6.1, Bruker AXS Inc., Madison, Wisconsin, USA, 2000.
;
_computing_publication_material
;
SHELXTL-Bruker AXS Inc., Madison, Wisconsin, USA, 1998.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24164
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.097(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                6650
_reflns_number_total             8671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051195ksi20050718_063800_1.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310107