Mechanical Properties of a Metal-Organic Framework formed by Covalent Cross-Linking of Metal-Organic Polyhedra.
Lal, Garima; Derakhshandeh, Maziar; Akhtar, Farid; Spasyuk, Denis M.; Lin, Jian-Bin; Trifkovic, Milana; Shimizu, George K. H.; Journal of the American Chemical Society 141 (2019) 1045–1053; doi:10.1021/jacs.8b11527

data_4133597
_publ_section_title
;
 Mechanical Properties of a Metal-Organic Framework formed by Covalent
 Cross-Linking of Metal-Organic Polyhedra.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1045
_journal_page_last               1053
_journal_paper_doi               10.1021/jacs.8b11527
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C540 Cu48 N12 O288, 8(C3 N O), 4(O0.50), 4(O0.50) [+ solvent] '
_chemical_formula_sum            'C282 H0 Cu24 N10 O150'
_chemical_formula_weight         7451.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_audit_creation_method           SHELXL-2016/5
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   41.660(8)
_cell_length_b                   23.730(5)
_cell_length_c                   30.690(6)
_cell_measurement_reflns_used    60242
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      0.902
_cell_volume                     30340(10)
_computing_cell_refinement       'XDS (Kabsch (2010)'
_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_data_reduction        'XDS (Kabsch (2010)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
_computing_publication_material  'LinXTL v. 5.9.6 (Spasyuk, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rayonix MX300HE CCD area detector'
_diffrn_measurement_method       '\k and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7781
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60219
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        19.773
_diffrn_reflns_theta_max         19.773
_diffrn_reflns_theta_min         0.902
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7316
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/5 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   2.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         10699
_refine_ls_number_restraints     2538
_refine_ls_restrained_S_all      220.102
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0942
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.2899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6957
_reflns_number_total             10699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11527_si_001.cif
_cod_data_source_block           gn231
_cod_database_code               4133597
_shelx_shelxl_version_number     2016/5
_shelx_res_checksum              78542
_shelx_hkl_checksum              76937
_shelx_fab_checksum              73515