Tuning Structural Topologies of Three Photoluminescent Metal-Organic Frameworks via Isomeric Biphenyldicarboxylates
Feng Guo; Fei Wang; Hui Yang; Xiuling Zhang; Jian Zhang; Inorganic Chemistry 51 (2012) 9677–9682; doi:10.1021/ic3008969

data_4330319
_publ_section_title
;
 Tuning Structural Topologies of Three Photoluminescent Metal-Organic
 Frameworks via Isomeric Biphenyldicarboxylates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9677
_journal_page_last               9682
_journal_paper_doi               10.1021/ic3008969
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C52 H52 Cd2 N8 O8'
_chemical_formula_weight         1141.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.319(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.344(5)
_cell_length_b                   16.594(5)
_cell_length_c                   15.392(4)
_cell_measurement_temperature    296(2)
_cell_volume                     4927(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART(Bruker,1998)
_computing_data_reduction        SAINT(Bruker,1998)
_computing_molecular_graphics    'SHELXL (Bruker,1998)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'w 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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28852
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9448
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10427
_refine_ls_number_restraints     458
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                5792
_reflns_number_total             10427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3008969_si_001_3.cif
_cod_data_source_block           3
_cod_database_code               4330319