Four New Cd(II) Coordination Polymers with Mixed Multidentate N-Donors and Biphenyl-Based Polycarboxylate Ligands: Syntheses, Structures, and Photoluminescent Properties
Sun, Di; Han, Lu-Lu; Yuan, Shuai; Deng, Yong-Kai; Xu, Meng-Zhen; Sun, Dao-Feng; Crystal Growth & Design 13 (2013) 377–; doi:10.1021/cg301573c

data_4507358
_publ_section_title
;
 Four New Cd(II) Coordination Polymers with Mixed Multidentate N-Donors
 and Biphenyl-Based Polycarboxylate Ligands: Syntheses, Structures, and
 Photoluminescent Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              377
_journal_paper_doi               10.1021/cg301573c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C31 H20 Cd N6 O4'
_chemical_formula_weight         652.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.2940(10)
_cell_angle_beta                 112.1980(10)
_cell_angle_gamma                99.4550(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4459(8)
_cell_length_b                   12.1007(10)
_cell_length_c                   12.5575(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1282.99(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker-APEX-II CCD area detector'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.8994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The SQUEEZE/PLATON procedure yielded total void volume and electron 
count of 106\%A^3^ and 36 e, respectively. For Z = 2 this gives
18 electrons per formula. This number equals 2 molecules of solvent water. 
The fraction of solvent has been treated as a diffuse contribution 
to the overall scattering without specific atom positions.
;
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1167P)^2^+1.1728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                3834
_reflns_number_total             4362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301573c_si_002.cif
_cod_data_source_block           p
_cod_original_cell_volume        1282.98(18)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4507358