Controlling the flexibility and single-crystal to single-crystal interpenetration reconstitution of metal-organic frameworks.
Zhou, Dong-Dong; Liu, Zhi-Juan; He, Chun-Ting; Liao, Pei-Qin; Zhou, Hao-Long; Zhong, Zhen-Song; Lin, Rui-Biao; Zhang, Wei-Xiong; Zhang, Jie-Peng; Chen, Xiao-Ming; Chemical communications (Cambridge, England) 51 (2015) 12665–12668; doi:10.1039/c5cc05036g

data_7117618
_publ_section_title
;
 Controlling the flexibility and single-crystal to single-crystal
 interpenetration reconstitution of metal-organic frameworks.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12665
_journal_page_last               12668
_journal_paper_doi               10.1039/c5cc05036g
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C8 H13 Ag6 Br N16 O'
_chemical_formula_weight         1076.47
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.455(2)
_cell_length_b                   19.455(2)
_cell_length_c                   3.5339(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1337.6(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            8653
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.983
_diffrn_reflns_theta_min         2.341
_exptl_absorpt_coefficient_mu    5.832
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.318
_refine_ls_abs_structure_details
;
 Flack x determined using 361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.50(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+55.2676P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2584
_reflns_Friedel_coverage         0.654
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.002
_reflns_number_gt                1096
_reflns_number_total             1328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05036g2.cif
_cod_data_source_block           3'
_cod_original_cell_volume        1337.6(3)
_cod_database_code               7117618
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.800
_shelxl_version_number           2013-2
_shelx_res_checksum              66913