Relating structural disorder and melting in complex mixed ligand zeolitic imidazolate framework glasses.
Ríos Gómez, María Laura; Lampronti, Giulio Isacco; Yang, Yongjian; Mauro, John C.; Bennett, Thomas Douglas; Dalton transactions (Cambridge, England : 2003) 49 (2020) 850–857; doi:10.1039/c9dt03559a

data_7702944
_publ_section_title
;
 Relating structural disorder and melting in complex mixed ligand zeolitic
 imidazolate framework glasses.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              850
_journal_page_last               857
_journal_paper_doi               10.1039/c9dt03559a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '(Zn1 C7.12 N4 H5.97)*0.46(C5 N1 O1 H11)'
_chemical_formula_sum            'C18.84 H22.06 N8.92 O0.92 Zn2'
_chemical_formula_weight         517.74
_chemical_name_common
'Zinc (imdazolate, benzimidazolate, 5-methyl-benzimidazolate) solid solution'
_chemical_name_systematic        ZIF-UC-1a
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-26 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7365(4)
_cell_length_b                   16.0434(4)
_cell_length_c                   18.6754(7)
_cell_measurement_reflns_used    4023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.0289
_cell_measurement_theta_min      2.3658
_cell_volume                     4714.9(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9282
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   51.00  101.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500   77.0000  -60.0000 50

  2 omega   74.00  126.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000    0.0000 52

  3 omega   73.00  170.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000   65.0000   30.0000 97

  4 omega  124.00  167.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -30.0000 43

  5 omega  130.00  178.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -90.0000 48

  6 omega   84.00  110.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -65.0000  -90.0000 26

  7 omega   62.00   87.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000 -150.0000 25

  8 omega   33.00   74.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000  -90.0000 41

  9 omega   27.00   86.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000 -150.0000 59

 10 omega   25.00   72.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -124.0000  -84.0000 47

 11 omega   21.00   63.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -60.0000 42

 12 omega   21.00   46.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   60.0000 25

 13 omega   48.00   89.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   90.0000 41

 14 omega   27.00   63.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   90.0000 36

 15 omega  -24.00   26.00   1.0000    3.9200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  120.0000 50

 16 omega   55.00   88.00   1.0000    3.9200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -90.0000 33

 17 omega   40.00   65.00   1.0000    3.9200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 25

 18 omega   78.00  112.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000  120.0000 34

 19 omega   89.00  131.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000  150.0000 42

 20 omega   -2.00   68.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500 -125.0000 -120.0000 70

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0686838000
_diffrn_orient_matrix_UB_12      -0.0286125000
_diffrn_orient_matrix_UB_13      0.0534315000
_diffrn_orient_matrix_UB_21      0.0694431000
_diffrn_orient_matrix_UB_22      -0.0365572000
_diffrn_orient_matrix_UB_23      0.0489227000
_diffrn_orient_matrix_UB_31      0.0070481000
_diffrn_orient_matrix_UB_32      0.0839989000
_diffrn_orient_matrix_UB_33      0.0394940000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10797
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         64.029
_diffrn_reflns_theta_min         2.3658
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.73
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       equant
_exptl_crystal_F_000             2364.64
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+5.5560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3145
_reflns_number_total             3902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03559a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7702944--7702946.cif.'
_cod_original_formula_sum        'Zn2 C18.84 H22.06 N8.92 O.92'
_cod_database_code               7702944
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 92.82
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_shelx_res_checksum              56485