Effects of substituent groups on the structures and luminescence properties of 2D/3D CdII complexes with mixed rigid and flexible carboxylate ligands
Wu, Guo-Yun; Ren, Yi-Xia; Yin, Zheng; Sun, Feng; Zeng, Ming-Hua; Kurmoo, Mohamedally; RSC Adv. 4 (2014) 24183–; doi:10.1039/C4RA04755A

data_7235702
_publ_section_title
;
 Effects of substituent groups on the structures and luminescence
 properties of 2D/3D CdII complexes with mixed rigid and flexible
 carboxylate ligands
;
_journal_issue                   46
_journal_name_full               'RSC Adv.'
_journal_page_first              24183
_journal_paper_doi               10.1039/C4RA04755A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C12 H13 Cd N2 O5'
_chemical_formula_weight         377.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                62.605(2)
_cell_angle_beta                 89.857(3)
_cell_angle_gamma                85.559(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3562(14)
_cell_length_b                   9.3356(16)
_cell_length_c                   9.3443(16)
_cell_measurement_temperature    173(2)
_cell_volume                     644.81(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5044
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scans
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.144
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0600P)^2^+2.0370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2330
_reflns_number_total             2502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra04755a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235702