Two cadmium(ii) coordination polymers constructed by carboxylate and pyridine mixed ligands: synthesis, structure and luminescent properties
Zhang, Xiaoping; Zhou, Jingmin; Shi, Wei; Zhang, Zhenjie; Cheng, Peng; CrystEngComm 15 (2013) 9738–; doi:10.1039/c3ce41073k

data_7238842
_publ_section_title
;
 Two cadmium(ii) coordination polymers constructed by carboxylate and
 pyridine mixed ligands: synthesis, structure and luminescent properties
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9738
_journal_paper_doi               10.1039/c3ce41073k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C83 H53 Cd6 N9 O29.5'
_chemical_formula_weight         2322.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                73.7440(10)
_cell_angle_beta                 83.661(2)
_cell_angle_gamma                89.712(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5925(10)
_cell_length_b                   19.4409(18)
_cell_length_c                   23.682(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4651.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28772
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_correction_T_min  0.7633
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         16243
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0936P)^2^+30.3027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                12788
_reflns_number_total             16243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41073k.txt
_cod_data_source_block           c090213l
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C83 H53 Cd6 N9 O29.50'
_cod_database_code               7238842