Coordination distortion induced water adsorption in hydrophobic flexible metal-organic frameworks.
Kamakura, Yoshinobu; Hikawa, Arata; Yoshikawa, Hirofumi; Kosaka, Wataru; Miyasaka, Hitoshi; Tanaka, Daisuke; Chemical communications (Cambridge, England) 56 (2020) 9106–9109; doi:10.1039/d0cc03772a

data_7126931
_publ_section_title
;
 Coordination distortion induced water adsorption in hydrophobic flexible
 metal-organic frameworks.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9106
_journal_page_last               9109
_journal_paper_doi               10.1039/d0cc03772a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C18 H12 Cu N2 O4'
_chemical_formula_weight         383.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   15.896(4)
_cell_measurement_reflns_used    2233
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1735.5(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2131
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    1.282
_exptl_crystal_colour            blue
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_exptl_crystal_description       Platelet
_exptl_crystal_F_000             780
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_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3977
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_refine_ls_R_factor_all          0.1937
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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^)+(0.1188P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2758
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_reflns_number_gt                1961
_reflns_number_total             3977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03772a2.cif
_cod_data_source_block           CrystalClear
_cod_depositor_comments          'Adding full bibliography for 7126931.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126931
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              58279