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_7117620
_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            'C12 H17 Ag6 Br N12 O'
_chemical_formula_weight         1072.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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            4
_cell_length_a                   28.503(3)
_cell_length_b                   28.503(3)
_cell_length_c                   3.5383(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2874.6(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.1746
_diffrn_reflns_laue_measured_fraction_full 0.979
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2147
_diffrn_reflns_point_group_measured_fraction_full 0.815
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         3.193
_exptl_absorpt_coefficient_mu    5.424
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.341
_refine_ls_abs_structure_details
;
 Flack x determined using 114 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.45(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1164
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2386
_refine_ls_R_factor_gt           0.1793
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+1015.6052P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3341
_refine_ls_wR_factor_ref         0.3731
_reflns_Friedel_coverage         0.365
_reflns_friedel_fraction_full    0.559
_reflns_friedel_fraction_max     0.550
_reflns_number_gt                747
_reflns_number_total             1164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05036g2.cif
_cod_data_source_block           4'
_cod_original_cell_volume        2874.6(8)
_cod_database_code               7117620
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2013-2
_shelx_res_checksum              22827