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_7702946
_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 C7.77 N4 H7.17)*0.325(C5 N1 O1 H11)'
_chemical_formula_sum            'C18.78 H21.46 N8.65 O0.65 Zn2'
_chemical_formula_weight         509.55
_chemical_name_common
'Zinc (imdazolate, benzimidazolate, 5-methyl-benzimidazolate) solid solution'
_chemical_name_systematic        ZIF-UC-1g
_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_primary     mixed
_atom_sites_solution_secondary   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                   15.6574(5)
_cell_length_b                   15.9532(5)
_cell_length_c                   18.5634(7)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.8120
_cell_measurement_theta_min      2.7540
_cell_volume                     4636.9(3)
_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)
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_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                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9295
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details
;
  1 omega   37.00   77.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -45.0000  -90.0000 40

  2 omega   47.00   87.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000    0.0000 40

  3 omega   27.00   69.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   90.0000 42

  4 omega   24.00   55.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  150.0000 31

  5 omega  114.00  169.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   60.0000 55

  6 omega  116.00  177.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   90.0000 61

  7 omega  120.00  172.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000   77.0000  120.0000 52

  8 omega  127.00  160.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  100.0000  144.7145 33

  9 omega  123.00  149.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -60.0000 26

 10 omega  114.00  165.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000 -150.0000 51

 11 omega   75.00  100.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -120.0000 25

 12 omega   27.00   60.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000 -120.0000 33

 13 omega   49.00   74.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000 -120.0000 25

 14 omega   60.00   85.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000 -120.0000 25

 15 omega   31.00   56.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000    0.0000 25

 16 omega  -19.00   45.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -30.0000  120.0000 64

 17 omega  -28.00   64.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -30.0000    0.0000 92

 18 omega  -26.00   47.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 73

 19 omega  -24.00    1.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -45.0000  -90.0000 25

 20 omega   36.00   82.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  150.0000 46

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0768071000
_diffrn_orient_matrix_UB_12      0.0234181000
_diffrn_orient_matrix_UB_13      0.0479295000
_diffrn_orient_matrix_UB_21      -0.0206160000
_diffrn_orient_matrix_UB_22      -0.0936778000
_diffrn_orient_matrix_UB_23      0.0103585000
_diffrn_orient_matrix_UB_31      0.0580554000
_diffrn_orient_matrix_UB_32      -0.0020883000
_diffrn_orient_matrix_UB_33      0.0668634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10112
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         63.9444
_diffrn_reflns_theta_min         2.3801
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.75
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95068
_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            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       equant
_exptl_crystal_F_000             2319.76
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+14.2924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3390
_reflns_number_total             3836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03559a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7702944--7702946.cif.'
_cod_original_formula_sum        'Zn2 C18.78 H21.46 N8.65 O.65'
_cod_database_code               7702946
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 92.95
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_shelx_res_checksum              36125