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_7106662
_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                 101.853(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4068(18)
_cell_length_b                   14.0783(17)
_cell_length_c                   14.5050(17)
_cell_measurement_reflns_used    1051
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      2.4
_cell_volume                     3478.8(7)
_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         2060
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.635
_diffrn_measured_fraction_theta_max 0.550
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_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  0.055
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2252
_diffrn_reflns_theta_full        11.637
_diffrn_reflns_theta_max         15.113
_diffrn_reflns_theta_min         1.819
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1616
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         870
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.1528
_refine_ls_shift/su_max          0.0386197
_refine_ls_shift/su_mean         0.0032771
_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:
12.7 11.0 2.99
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2896
_refine_ls_wR_factor_gt          0.2865
_refine_ls_wR_factor_ref         0.2896
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                749
_reflns_number_total             870
_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   0.1675
_oxford_refine_ls_scale          0.1042(2)
_oxford_reflns_number_all        870
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'trial in P2(1)/c'
_cod_data_source_file            c1cc11985k.txt
_cod_data_source_block           phaseII_206
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106662