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_1551909
_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 H11.33 Cu O6.67'
_chemical_formula_weight         301.73
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_hydrogens   mixed
_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            6
_cell_length_a                   18.5676(12)
_cell_length_b                   18.5676(12)
_cell_length_c                   6.8056(6)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.20
_cell_measurement_theta_min      3.26
_cell_volume                     2031.9(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.184
_diffrn_reflns_theta_min         2.392
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.731
_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    1.479
_exptl_crystal_description       plate
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+1.2552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1816
_reflns_number_total             2174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41557_2018_104_MOESM2_ESM.cif
_cod_data_source_block           CuEtOipRTair
_cod_database_code               1551909
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              18415
_shelx_hkl_checksum              40955