Lanthanide metalloligand strategy toward d-f heterometallic metal-organic frameworks: magnetism and symmetric-dependent luminescent properties.
Huang, Xiao-feng; Ma, Jing-xin; Liu, Wei-sheng; Inorganic chemistry 53 (2014) 5922–5930; doi:10.1021/ic403080n

data_4350647
_publ_section_title
;
 Lanthanide metalloligand strategy toward d-f heterometallic metal-organic
 frameworks: magnetism and symmetric-dependent luminescent properties.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5922
_journal_page_last               5930
_journal_paper_doi               10.1021/ic403080n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C24 H24 Cd3 Na2 O51 Pr2'
_chemical_formula_weight         1819.79
_space_group_crystal_system      hexagonal
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_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.9706(8)
_cell_length_b                   12.9706(8)
_cell_length_c                   17.615(2)
_cell_measurement_temperature    294(2)
_cell_volume                     2566.5(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12572
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         3.628
_exptl_absorpt_coefficient_mu    3.236
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.481
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         948
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0901P)^2^+88.3608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                861
_reflns_number_total             948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic403080n_si_002.cif
_cod_data_source_block           2a
_cod_original_cell_volume        2566.4(4)
_cod_database_code               4350647
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.498
_shelxl_version_number           2013-4