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_7702945
_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 C7.29 N4 H6.85)*0.44(C5 N1 O1 H11)'
_chemical_formula_sum            'C18.98 H23.37 N8.88 O0.88 Zn2'
_chemical_formula_weight         520.78
_chemical_name_common
'Zinc (imdazolate, benzimidazolate, 5-methyl-benzimidazolate) solid solution'
_chemical_name_systematic        ZIF-UC-1f
_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                   15.9807(11)
_cell_length_b                   18.5721(16)
_cell_length_c                   15.6944(8)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.2460
_cell_measurement_theta_min      2.7650
_cell_volume                     4658.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9258
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measurement_details
;
  1 omega   -6.00   91.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -77.0000    0.0000 97

  2 omega   41.00   79.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000  -90.0000 38

  3 omega   43.00   88.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000  -60.0000 45

  4 omega  115.00  141.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000    0.0000 26

  5 omega  112.00  150.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   30.0000 38

  6 omega  119.00  174.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   90.0000 55

  7 omega  136.00  162.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000   32.0000  150.0000 26

  8 omega   97.00  129.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000   60.0000 32

  9 omega   82.00  111.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000   30.0000 29

 10 omega   73.00  131.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000  -30.0000 58

 11 omega   97.00  126.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -120.0000 29

 12 omega   44.00   72.00   1.0000    2.6800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   30.0000 28

 13 omega   58.00   83.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000   30.0000 25

 14 omega   43.00   69.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   60.0000 26

 15 omega   28.00   64.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   90.0000 36

 16 omega   25.00   69.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   90.0000 44

 17 omega   56.00   81.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000   32.0000  150.0000 25

 18 omega   25.00   65.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  150.0000 40

 19 omega   33.00   59.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000    0.0000 26

 20 omega  131.00  178.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000 -150.0000 47

 21 omega   45.00   71.00   1.0000    2.6800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -30.0000 26

 22 omega   45.00   88.00   1.0000    2.6800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 43

 23 omega   22.00   60.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000 -180.0000 38

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0436189000
_diffrn_orient_matrix_UB_12      0.0319775000
_diffrn_orient_matrix_UB_13      0.0790202000
_diffrn_orient_matrix_UB_21      -0.0499776000
_diffrn_orient_matrix_UB_22      0.0702374000
_diffrn_orient_matrix_UB_23      -0.0112726000
_diffrn_orient_matrix_UB_31      -0.0700653000
_diffrn_orient_matrix_UB_32      -0.0302378000
_diffrn_orient_matrix_UB_33      0.0571008000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10732
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         64.1320
_diffrn_reflns_theta_min         2.3789
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.76
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63649
_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            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       equant
_exptl_crystal_F_000             2377.52
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0820
_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^)+(0.1253P)^2^+14.1104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3025
_reflns_number_total             3844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03559a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7702944--7702946.cif.'
_cod_original_formula_sum        'Zn2 C18.98 H23.37 N8.88 O.88'
_cod_database_code               7702945
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 92.58
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_shelx_res_checksum              45243