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_7224021
_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         'C28 H18 K O11 Tb, 4H2O'
_chemical_formula_sum            'C28 H26 K O15 Tb'
_chemical_formula_weight         800.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c'
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.513(2)
_cell_length_b                   15.513(2)
_cell_length_c                   26.445(4)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.41
_cell_volume                     6364.1(15)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1285
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31247
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.047
_refine_diff_density_min         -4.281
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0719
_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^)+(0.1477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2427
_reflns_number_gt                1847
_reflns_number_total             3669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00006a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224021--7224024.cif.'
_cod_original_cell_volume        6364.1(19)
_cod_database_code               7224021
_audit_block_doi                 10.5517/cc1jqk71
_shelx_shelxl_version_number     2014/7