Formation of a Mixed-Valence Cu(I)/Cu(II) Metal-Organic Framework with the Full Light Spectrum and High Selectivity of CO2 Photoreduction into CH4
Gao, Yajun; Bai, Junfeng; Zhang, Lei; Gu, Yuming; Zhang, Wen-Wei; Pan, Yi; Fang, Wei-hai; Ma, Jing; Lan, Ya-Qian; Chemical Science  (2020) –; doi:10.1039/D0SC03754K

data_1558962
_publ_section_title
;
 Formation of a Mixed-Valence Cu(I)/Cu(II) Metal-Organic Framework with
 the Full Light Spectrum and High Selectivity of CO2 Photoreduction into
 CH4
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03754K
_journal_year                    2020
_chemical_formula_moiety         'C5 H4 Cu2 I2 N2 O2'
_chemical_formula_sum            'C5 H4 Cu2 I2 N2 O2'
_chemical_formula_weight         505.00
_chemical_name_systematic        NJU-Bai61p
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.9640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4414(12)
_cell_length_b                   10.3399(9)
_cell_length_c                   15.1736(14)
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.570
_cell_measurement_theta_min      2.278
_cell_volume                     2017.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7232
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         2.528
_exptl_absorpt_coefficient_mu    10.306
_exptl_absorpt_correction_T_max  0.127
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.178
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0058P)^2^+159.5886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1703
_reflns_number_total             1757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03754k2.cif
_cod_data_source_block           1_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558962
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.097
_shelx_estimated_absorpt_t_max   0.127
_shelx_res_checksum              4955