An alkali-ion insertion approach to structurally transform metal‒organic frameworks
Hu, Yue-Qiao; Li, Mu-Qing; Li, Teng; Wang, Yan-Yan; Zheng, Zhiping; Zheng, Yan-Zhen; CrystEngComm 18 (2016) 7680–; doi:10.1039/C6CE00540C

data_7226503
_publ_section_title
;
 An alkali-ion insertion approach to structurally transform metal--organic
 frameworks
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7680
_journal_paper_doi               10.1039/C6CE00540C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C48 H40 Cu8 I8 N8 Na2 O25 Pr2'
_chemical_formula_weight         2980.20
_chemical_name_common            2-Pr
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1jnfp9
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-01 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8961(19)
_cell_length_b                   31.932(3)
_cell_length_c                   25.078(3)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.23
_cell_volume                     14331(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41369
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5520
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         11762
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+836.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2290
_reflns_number_gt                9807
_reflns_number_total             11762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00540c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7226499--7226505.cif.'
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               7226503