KI-induced synthesis of highly connected 3D KI‒LnIIIheterobimetallic MOFs: temperature-dependent structure and physical properties
Li, Yun; Wang, Ning; Huang, Jie-Yi; Zhang, Fei-Hua; Xiong, Yan-Ju; Cheng, Qian; Fang, Jie-Fang; Zhu, Fei-Fei; Long, Yi; Yue, Shan-Tang; CrystEngComm 18 (2016) 1570–; doi:10.1039/C6CE00006A

data_7224023
_publ_section_title
;
 KI-induced synthesis of highly connected 3D KI--LnIIIheterobimetallic
 MOFs: temperature-dependent structure and physical properties
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1570
_journal_paper_doi               10.1039/C6CE00006A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C59 H35 K O26 Tb3, 2H2O'
_chemical_formula_sum            'C59 H39 K O28 Tb3'
_chemical_formula_weight         1712.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-23 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.15(5)
_cell_length_b                   30.14(7)
_cell_length_c                   11.69(3)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.13
_cell_measurement_theta_min      2.42
_cell_volume                     7100(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1180
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33152
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0794P)^2^+0.4620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3822
_reflns_number_total             6541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00006a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7224021--7224024.cif.'
_cod_original_cell_volume        7100(30)
_cod_database_code               7224023
_audit_block_doi                 10.5517/cc1jqk93
_shelx_shelxl_version_number     2014/7