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_7226505
_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            'C51 H32 Cs0 Cu8 I8 N10 O31 Pr4'
_chemical_formula_weight         3368.03
_chemical_name_common            7
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-20 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            8
_cell_length_a                   42.221(5)
_cell_length_b                   30.379(4)
_cell_length_c                   27.178(3)
_cell_measurement_temperature    293(2)
_cell_volume                     34859(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            198242
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    3.504
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             12384
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         29558
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                17474
_reflns_number_total             29558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00540c2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226499--7226505.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7226505