Mechanochemical synthesis of mixed metal, mixed linker, glass-forming metal–organic frameworks
Thorne, Michael F.; Gómez, María Laura Ríos; Bumstead, Alice M.; Li, Shichun; Bennett, Thomas D.; Green Chemistry 22 (2020) 2505–2512; doi:10.1039/D0GC00546K

data_7240203
_publ_section_title
;
 Mechanochemical synthesis of mixed metal, mixed linker, glass-forming
 metal--organic frameworks
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              2505
_journal_page_last               2512
_journal_paper_doi               10.1039/D0GC00546K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C14.21 H12 N8 Zn2, 0.83*(C3 H8 O1)'
_chemical_formula_sum            'C16.69 H18.62 N8 O0.83 Zn2'
_chemical_formula_weight         475.35
_chemical_name_common            ZIF-62
_chemical_name_systematic        Zn(Im)1.72(bIm)0.28
_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'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-13 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6052(5)
_cell_length_b                   15.8374(6)
_cell_length_c                   18.1718(5)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.2590
_cell_measurement_theta_min      4.6650
_cell_volume                     4491.1(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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
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_measured_fraction_theta_full 0.9335
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_details
;
  1 omega   -8.00   28.00   1.0000    1.5750
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000   90.0000 36

  2 omega  112.00  174.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   30.0000 62

  3 omega  141.00  171.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -90.0000 30

  4 omega  112.00  176.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -30.0000 64

  5 omega   59.00   85.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000 -150.0000 26

  6 omega   43.00   80.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000  -90.0000 37

  7 omega   58.00   85.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000  -30.0000 27

  8 omega   43.00   83.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   60.0000 40

  9 omega   51.00   77.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   90.0000 26

 10 omega   50.00   75.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000   90.0000 25

 11 omega   44.00   74.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  150.0000 30

 12 omega   38.00   64.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -60.0000 26

 13 omega   28.00   89.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000  -90.0000 61

 14 omega   22.00   69.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000 -150.0000 47

 15 omega    1.00   74.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -       51.2500 -125.0000 -180.0000 73

 16 omega  -79.00  -35.00   1.0000    1.5750
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000   90.0000 44

 17 omega   92.00  157.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000  -60.0000 65

 18 omega  124.00  150.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000  120.0000 26

 19 omega -100.00  -46.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  125.0000  -60.0000 54

 20 omega -127.00  -10.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  -45.0000  -60.0000 117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0855081000
_diffrn_orient_matrix_UB_12      0.0043028000
_diffrn_orient_matrix_UB_13      0.0421615000
_diffrn_orient_matrix_UB_21      0.0113101000
_diffrn_orient_matrix_UB_22      -0.0959529000
_diffrn_orient_matrix_UB_23      -0.0095265000
_diffrn_orient_matrix_UB_31      0.0479314000
_diffrn_orient_matrix_UB_32      0.0150195000
_diffrn_orient_matrix_UB_33      -0.0730337000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       -21
_diffrn_reflns_number            11373
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         64.1310
_diffrn_reflns_theta_min         2.4314
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.80102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77993
_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    1.405
_exptl_crystal_description       Tetrahedral
_exptl_crystal_F_000             2151.36
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.505
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0804P)^2^+3.3200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3287
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00546k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7240203.cif.

 Adding full bibliography for 7240203.cif.
;
_cod_database_code               7240203
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 93.35
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_shelx_res_checksum              66443
_shelx_hkl_checksum              61001