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_4330317
_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_moiety         'C20 H17 Cd N2 O4'
_chemical_formula_sum            'C20 H17 Cd N2 O4'
_chemical_formula_weight         461.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.9570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1762(5)
_cell_length_b                   10.8800(6)
_cell_length_c                   18.2612(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1822.08(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10316
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0267P)^2^+0.6932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                3489
_reflns_number_total             3781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3008969_si_001_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330317