Reversible pressure-induced amorphization of a zeolitic imidazolate framework (ZIF-4)
Thomas Bennett; Petra Simoncic; Stephen Moggach; Fabia Gozzo; Piero Macchi; David Keen; Jin-Chong Tan; Tony Cheetham; Chem.Commun. 47 (2011) 7983–; doi:10.1039/c1cc11985k

data_7106663
_publ_section_title
;
 Reversible pressure-induced amorphization of a zeolitic imidazolate
 framework (ZIF-4)
;
_journal_name_full               Chem.Commun.
_journal_page_first              7983
_journal_paper_doi               10.1039/c1cc11985k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C24 H24 N16 Zn4, 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H38 N18 O2 Zn4'
_chemical_formula_weight         944.27
_chemical_name_common            ZIF-4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-03-21
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 102.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.450(5)
_cell_length_b                   13.912(5)
_cell_length_c                   14.118(5)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3
_cell_volume                     3350(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_pressure         3210
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.529
_diffrn_measured_fraction_theta_max 0.436
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            926
_diffrn_reflns_theta_full        14.596
_diffrn_reflns_theta_max         16.973
_diffrn_reflns_theta_min         1.831
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0450
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         835
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.1513
_refine_ls_shift/su_max          0.0175478
_refine_ls_shift/su_mean         0.0014590
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
16.9 17.0 5.83
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3048
_refine_ls_wR_factor_gt          0.2836
_refine_ls_wR_factor_ref         0.3048
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                606
_reflns_number_total             926
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1879
_oxford_refine_ls_scale          0.1197(3)
_oxford_reflns_number_all        835
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'phase2 in P2(1)/c'
_cod_data_source_file            c1cc11985k.txt
_cod_data_source_block           phaseII_321
_cod_original_cell_volume        3350.1(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106663