Bioinspired Engineering of Cobalt-Phosphonate Nanosheets for Robust Hydrogen Evolution Reaction
Cai, Zhong-Sheng; Shi, Yi; Bao, Song-Song; Shen, Yang; Xia, Xing-Hua; Zheng, Li-Min; ACS Catalysis 8 (2018) 3895–; doi:10.1021/acscatal.7b04276

data_4515581
_publ_section_title
;
 Bioinspired Engineering of Cobalt-Phosphonate Nanosheets for Robust
 Hydrogen Evolution Reaction
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              3895
_journal_paper_doi               10.1021/acscatal.7b04276
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C7 H9 Co O5 P'
_chemical_formula_sum            'C7 H9 Co O5 P'
_chemical_formula_weight         263.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.7880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8553(4)
_cell_length_b                   32.281(2)
_cell_length_c                   5.6773(4)
_cell_measurement_reflns_used    1246
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.470
_cell_measurement_theta_min      2.523
_cell_volume                     889.39(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.524
_exptl_absorpt_coefficient_mu    2.100
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2233
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1706
_reflns_number_total             2233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs7b04276_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        889.40(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515581
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.940
_shelxl_version_number           2013-4
_shelx_res_checksum              71923
_shelx_hkl_checksum              69394