Four 2D Ln‒Cd heterometal‒organic coordination polymers based on tetranuclear Ln‒Cd oxo-cluster with highly selective luminescent sensing of organic molecules and metal cations
Liu, Qi; Wan, Fang; Qiu, Li-Xia; Sun, Yan-Qiong; Chen, Yi-Ping; RSC Advances 4 (2014) 27013–; doi:10.1039/c4ra02953d

data_7216750
_publ_section_title
;
 Four 2D Ln--Cd heterometal--organic coordination polymers based on
 tetranuclear Ln--Cd oxo-cluster with highly selective luminescent sensing
 of organic molecules and metal cations
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              27013
_journal_paper_doi               10.1039/c4ra02953d
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C28 H48 Cd3 Cl2 N6 O26 Sm2'
_chemical_formula_sum            'C28 H48 Cd3 Cl2 N6 O26 Sm2'
_chemical_formula_weight         1593.52
_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                98.43(3)
_cell_angle_beta                 101.51(3)
_cell_angle_gamma                103.40(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6521(17)
_cell_length_b                   9.0758(18)
_cell_length_c                   15.422(3)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.13
_cell_volume                     1130.5(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11187
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0447P)^2^+1.8823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4729
_reflns_number_total             5128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02953d2.cif
_cod_data_source_block           4
_cod_original_cell_volume        1130.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216750