Engineering Structural Dynamics of Zirconium Metal-Organic Frameworks Based on Natural C4 Linkers.
Wang, Sujing; Xhaferaj, Nertil; Wahiduzzaman, Mohammad; Oyekan, Kolade; Li, Xiao; Wei, Kevin; Zheng, Bin; Tissot, Antoine; Marrot, Jérôme; Shepard, William; Martineau-Corcos, Charlotte; Filinchuk, Yaroslav; Tan, Kui; Maurin, Guillaume; Serre, Christian; Journal of the American Chemical Society 141 (2019) 17207–17216; doi:10.1021/jacs.9b07816

data_4127296
_publ_section_title
;
 Engineering Structural Dynamics of Zirconium Metal-Organic Frameworks
 Based on Natural C4 Linkers.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17207
_journal_page_last               17216
_journal_paper_doi               10.1021/jacs.9b07816
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C18 H10 O40 Zr6'
_chemical_formula_weight         1413.58
_space_group_crystal_system      orthorhombic
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_symmetry_space_group_name_Hall  '-I 2 2'
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_atom_sites_solution_hydrogens   geom
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_cell_formula_units_Z            2
_cell_length_a                   10.000(2)
_cell_length_b                   11.940(2)
_cell_length_c                   19.829(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2367.6(15)
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_computing_data_reduction        'XDS package'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'PROXIMA 2A - Synchrotron SOLEIL'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.2585
_diffrn_reflns_av_unetI/netI     0.2283
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_max 0.830
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_diffrn_reflns_theta_max         29.717
_diffrn_reflns_theta_min         2.316
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.050
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1763P)^2^+15.4235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.3548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                778
_reflns_number_total             1022
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           MIP-203
_cod_depositor_comments          'Adding full bibliography for 4127296.cif.'
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