Copper Coordination Polymer Electrocatalyst for Strong Hydrogen Evolution Reaction Activity in Neutral Medium: Influence of Coordination Environment and Network Structure
Muthukumar, P.; Moon, Dohyun; Anthony, Philip Philip; Catalysis Science & Technology  (2019) –; doi:10.1039/C9CY00759H

data_1551870
_publ_section_title
;
 Copper Coordination Polymer Electrocatalyst for Strong Hydrogen Evolution
 Reaction Activity in Neutral Medium: Influence of Coordination
 Environment and Network Structure
;
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_paper_doi               10.1039/C9CY00759H
_journal_year                    2019
_chemical_formula_moiety         'C68 H44 Cu6 N12 O16'
_chemical_formula_sum            'C68 H44 Cu6 N12 O16'
_chemical_formula_weight         1666.39
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-01-08 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.526(8)
_cell_length_b                   10.852(2)
_cell_length_c                   13.786(3)
_cell_measurement_reflns_used    72668
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     6180(2)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL BL2D-SMDC Program</i>(Shin et. al, 2016)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND 4</i>(Putz & Brandenburg, 2014)'
_computing_publication_material  '<i>enCifer 1.6</i>'
_computing_structure_refinement  '<i>SHELXL-2017</i> (Sheldrick, 2015)'
_computing_structure_solution    '<i>SHELXT-2014</i> (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31116
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.118
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack(Otwinowski & Minor, 1997)</i>'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       needle
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00199(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      2.999
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0762P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6860
_reflns_number_total             9158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cy00759h2.cif
_cod_data_source_block           SPA222
_cod_database_code               1551870
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              26005