Hydrothermal syntheses, structures and luminescent properties of d10 metal‒organic frameworks based on rigid 3,3′,5,5′-azobenzenetetracarboxylic acid
Liu, Wenlong; Ye, Lihua; Liu, Xinfang; Yuan, Limin; Jiang, Jiaxun; Yan, Chaoguo; CrystEngComm 10 (2008) 1395–; doi:10.1039/b806360e

data_7202185
_publ_section_title
;
 Hydrothermal syntheses, structures and luminescent properties of d10
 metal--organic frameworks based on rigid
 3,3&#x2032;,5,5&#x2032;-azobenzenetetracarboxylic acid
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1395
_journal_paper_doi               10.1039/b806360e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         '4(C20 H11 Cd N3 O4), H4 O2, H4 O2'
_chemical_formula_sum            'C80 H52 Cd4 N12 O20'
_chemical_formula_weight         1950.94
_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                 128.8420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.9618(17)
_cell_length_b                   13.7136(11)
_cell_length_c                   16.205(2)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.38
_cell_volume                     3801.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13675
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_correction_T_min  0.7803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0588P)^2^+12.3989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3051
_reflns_number_total             3393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806360e.txt
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7202185