Three-dimensional metal‒organic frameworks constructed from bix and 1,2,4-benzenetricarboxylate
Yao, Jing; Lu, Zhen-Da; Li, Yi-Zhi; Lin, Jian-Guo; Duan, Xian-Ying; Gao, Song; Meng, Qing-Jin; Lu, Chang-Sheng; CrystEngComm 10 (2008) 1379–; doi:10.1039/b805263h

data_7202139
_publ_section_title
;
 Three-dimensional metal--organic frameworks constructed from bix and
 1,2,4-benzenetricarboxylate
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1379
_journal_paper_doi               10.1039/b805263h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C46 H34 Cd3 N8 O12'
_chemical_formula_sum            'C46 H34 Cd3 N8 O12'
_chemical_formula_weight         1228.01
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.377(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.909(6)
_cell_length_b                   9.982(3)
_cell_length_c                   20.680(6)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.90
_cell_measurement_theta_min      2.27
_cell_volume                     4240(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10328
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.7986
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                2962
_reflns_number_total             3734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805263h.txt
_cod_data_source_block           61213b
_cod_original_cell_volume        4239(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202139