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_7223150
_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 N2 O4 Zn'
_chemical_formula_weight         503.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   17.7194(7)
_cell_length_b                   11.7120(5)
_cell_length_c                   23.0697(9)
_cell_measurement_temperature    296(2)
_cell_volume                     4787.6(3)
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60458
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0658P)^2^+5.4116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                3000
_reflns_number_total             4255
_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      Pbca
_cod_database_code               7223150