Reversible Photoreduction of Cu(II)-Coumarin Metal-Organic Polyhedra
Bae, Jaeyeon; Baek, Kangkyun; Yuan, Daqiang; Kim, Wooram; Kim, Kimoon; Zhou, Hong-Cai; Park, Jinhee; Chem. Commun.  (2017) –; doi:10.1039/C7CC04799A

data_7120501
_publ_section_title
;
 Reversible Photoreduction of Cu(II)-Coumarin Metal-Organic Polyhedra
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04799A
_journal_year                    2017
_chemical_formula_sum            'C496 H376 Cu24 N8 O224'
_chemical_formula_weight         11556.99
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   35.309(3)
_cell_length_b                   35.309(3)
_cell_length_c                   43.609(4)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.6225
_cell_measurement_theta_min      2.1955
_cell_volume                     54368(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  APEX-II
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            264858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.706
_exptl_crystal_description       prism
_exptl_crystal_F_000             11792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         24245
_refine_ls_number_restraints     408
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+222.8594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13598
_reflns_number_total             24245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04799a2.cif
_cod_data_source_block           Coumarin-MOP-1
_cod_original_cell_volume        54368(10)
_cod_database_code               7120501
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.919
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              7222
_shelx_hkl_checksum              71299
_shelx_fab_checksum              36912