Incorporating Cuprous-halide Clusters and Lanthanide Clusters to Construct Heterometallic Cluster Organic Frameworks with Luminescent and Gas Adsorption Properties
Liu, Jin-Hua; Gu, Ya-Nan; Chen, Yi; Qi, Yan-Jie; Li, Xin-Xiong; Zheng, Shou-Tian; CrystEngComm  (2017) –; doi:10.1039/C7CE01963G

data_7229824
_publ_section_title
;
 Incorporating Cuprous-halide Clusters and Lanthanide Clusters to
 Construct Heterometallic Cluster Organic Frameworks with Luminescent and
 Gas Adsorption Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01963G
_journal_year                    2017
_chemical_formula_sum            'C28 H44 Cu4 I4 N4 O32 Tb4'
_chemical_formula_weight         2346.11
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-28 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.6509(14)
_cell_length_b                   18.6509(14)
_cell_length_c                   12.2593(19)
_cell_measurement_reflns_used    14908
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      24.7825
_cell_measurement_theta_min      2.7445
_cell_volume                     4264.5(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         1.544
_exptl_absorpt_coefficient_mu    5.755
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.322
_refine_diff_density_min         -2.850
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+82.4982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1759
_reflns_number_total             2118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01963g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        4264.5(9)
_cod_database_code               7229824
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48464