Chemically Robust, Cu-based Porous Coordination Polymer Nanosheets for Efficient Hydrogen Evolution: Experimental and Theoretical Studies.
Zhou, Bihang; Zheng, Jia-Jia; Duan, Jingui; Hou, Chunchao; Wang, Yang; Jin, Wanqin; Xu, Qiang; ACS applied materials & interfaces 11 (2019) 21086–21093; doi:10.1021/acsami.9b04471

data_4514579
_publ_section_title
;
 Chemically Robust, Cu-based Porous Coordination Polymer Nanosheets for
 Efficient Hydrogen Evolution: Experimental and Theoretical Studies.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              21086
_journal_page_last               21093
_journal_paper_doi               10.1021/acsami.9b04471
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C26 H22 Cu2 N2 O12'
_chemical_formula_weight         681.53
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.10
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.091(5)
_cell_length_b                   19.410(5)
_cell_length_c                   13.624(4)
_cell_measurement_reflns_used    1862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.994
_cell_measurement_theta_min      2.277
_cell_volume                     5313(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.1925
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35432
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.298
_diffrn_reflns_theta_min         1.013
_exptl_absorpt_coefficient_mu    1.672
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     1223
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0625P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3439
_reflns_number_total             8627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b04471_si_002.cif
_cod_data_source_block           NTU-33
_cod_database_code               4514579
_shelxl_version_number           2013-2
_shelx_res_checksum              20914
_shelx_hkl_checksum              3415