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_7223149
_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            'C41 H30 Cu2 N2 O8'
_chemical_formula_weight         805.75
_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
_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                 107.127(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0555(15)
_cell_length_b                   18.049(3)
_cell_length_c                   10.8042(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1873.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32865
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0453P)^2^+0.8311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2484
_reflns_number_total             3315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01772f2.cif
_cod_data_source_block           qq
_cod_depositor_comments
'Adding full bibliography for 7223148--7223150.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7223149