Hydrolytic stability in hemilabile metal-organic frameworks
Lauren N. McHugh; Matthew J. McPherson; Laura J. McCormick; Samuel A. Morris; Paul S. Wheatley; Simon J. Teat; David McKay; Daniel M. Dawson; Charlotte E. F. Sansome; Sharon E. Ashbrook; Corinne A. Stone; Martin W. Smith; Russell E. Morris; Nature Chemistry 10 (2018) 1096–1102; doi:10.1038/s41557-018-0104-x

data_1551910
_publ_section_title
;
 Hydrolytic stability in hemilabile metal-organic frameworks
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1096
_journal_page_last               1102
_journal_paper_doi               10.1038/s41557-018-0104-x
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C10 H8 Cu O5'
_chemical_formula_weight         271.70
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   33.028(3)
_cell_length_b                   33.028(3)
_cell_length_c                   5.2047(6)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.80
_cell_volume                     4916.9(8)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            26548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.079
_diffrn_reflns_theta_max         24.079
_diffrn_reflns_theta_min         2.329
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       plate
_exptl_crystal_F_000             2466
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.880
_refine_diff_density_min         -4.101
_refine_diff_density_rms         0.322
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.55(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.1515
_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^)+(0.0001P)^2^+507.3451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3291
_refine_ls_wR_factor_ref         0.3410
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3680
_reflns_number_total             4168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41557_2018_104_MOESM3_ESM.cif
_cod_data_source_block           CuEtOipRTvac
_cod_original_cell_volume        4917.0(10)
_cod_database_code               1551910
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              49883
_shelx_hkl_checksum              24410