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_7224024
_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 Dy3 K O26, 2H2O'
_chemical_formula_sum            'C59 H39 Dy3 K O28'
_chemical_formula_weight         1720.91
_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                   19.100(3)
_cell_length_b                   28.260(4)
_cell_length_c                   11.1446(19)
_cell_measurement_reflns_used    2988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.25
_cell_volume                     6015.5(16)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33497
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0682P)^2^+7.6832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                4536
_reflns_number_total             7072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00006a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7224021--7224024.cif.'
_cod_database_code               7224024
_audit_block_doi                 10.5517/cc1jqkb4
_shelx_shelxl_version_number     2014/7