Metal(ii)‒organic frameworks with 3,3′-diphenyldicarboxylate and 1,3-bis(4-pyridyl)propane: preparation, crystal structures and luminescence
Fan, Ting-Ting; Li, Jia-Jia; Qu, Xiang-Long; Han, Hong-Liang; Li, Xia; CrystEngComm 17 (2015) 9443–; doi:10.1039/C5CE01772F

data_7223148
_publ_section_title
;
 Metal(ii)--organic frameworks with 3,3&#x2032;-diphenyldicarboxylate and
 1,3-bis(4-pyridyl)propane: preparation, crystal structures and
 luminescence
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9443
_journal_paper_doi               10.1039/C5CE01772F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C27 H22 Cd N2 O4'
_chemical_formula_weight         550.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   10.5042(13)
_cell_length_b                   43.810(4)
_cell_length_c                   43.810(4)
_cell_measurement_temperature    296(2)
_cell_volume                     20161(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            64411
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8896
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0496P)^2^+116.7069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3402
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01772f2.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7223148--7223150.cif.'
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7223148