Optimizing zirconium metal-organic frameworks through steric tuning for efficient removal of Cr<sub>2</sub>O<sub>7</sub><sup>2</sup>.
Zhang, Xiurong; Fan, Weidong; Fu, Mingyue; Jiang, Weifeng; Lu, Kebin; Wang, Yutong; Sun, Daofeng; Chemical communications (Cambridge, England) 56 (2020) 10513–10516; doi:10.1039/d0cc04007j

data_7126984
_publ_section_title
;
 Optimizing zirconium metal-organic frameworks through steric tuning for
 efficient removal of Cr<sub>2</sub>O<sub>7</sub><sup>2</sup>.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10513
_journal_page_last               10516
_journal_paper_doi               10.1039/d0cc04007j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C42 H40 N2 O16 Zr3'
_chemical_formula_sum            'C42 H40 N2 O16 Zr3'
_chemical_formula_weight         1102.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-07-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.717(2)
_cell_length_b                   31.9589(11)
_cell_length_c                   34.5056(8)
_cell_measurement_reflns_used    2058
_cell_measurement_temperature    150.04(10)
_cell_measurement_theta_max      65.1710
_cell_measurement_theta_min      4.2700
_cell_volume                     22846(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.04(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -10.00  17.00   1.00   30.06    --    0.00  57.00  30.00   27
  2  \w     23.00  59.00   1.00   30.06    --    0.00  57.00  30.00   36
  3  \w    -16.00  11.00   1.00   30.06    --    0.00 -84.00-173.00   27
  4  \w     12.00 128.00   1.00   30.24    --   53.63  19.00 150.00  116
  5  \w     44.00 110.00   1.00   30.24    --   53.63-125.00-150.00   66
  6  \w    115.00 145.00   1.00   20.24    --  107.26 111.00  90.00   30
  7  \w     59.00 115.00   1.00   20.24    --  107.26 -91.00  60.00   56
  8  \w     45.00 130.00   1.00   20.24    --  107.26 -63.00 -60.00   85
  9  \w     46.00 126.00   1.00   20.24    --  107.26 -63.00-180.00   80
 10  \w     69.00 111.00   1.00   20.24    --  107.26-111.00  30.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0389700000
_diffrn_orient_matrix_UB_12      0.0373933000
_diffrn_orient_matrix_UB_13      0.0157423000
_diffrn_orient_matrix_UB_21      -0.0188020000
_diffrn_orient_matrix_UB_22      -0.0258646000
_diffrn_orient_matrix_UB_23      0.0359474000
_diffrn_orient_matrix_UB_31      0.0604004000
_diffrn_orient_matrix_UB_32      0.0160306000
_diffrn_orient_matrix_UB_33      0.0213528000
_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  0.0776
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12770
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.808
_diffrn_reflns_theta_min         4.841
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.641
_exptl_crystal_description       block
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0896P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2734
_reflns_number_total             5641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04007j2.cif
_cod_data_source_block           UPC-48
_cod_depositor_comments          'Adding full bibliography for 7126984.cif.'
_cod_original_cell_volume        22845(3)
_cod_database_code               7126984
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Zr'
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.640
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H1A(0.5) H1B(0.5) H5A(0.5) H5B(0.5) H10(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
3.a Riding coordinates:
 O1(H1), O2(H2)
3.b Rotating group:
 O6(H6A,H6B), N1(H1A,H1B), O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C4(H4), C7(H7), C6(H6)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_shelx_res_checksum              36721
_shelx_hkl_checksum              71225
_shelx_fab_checksum              46084
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.619