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_1551866
_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         'C34 H25 Cu3 N6 O16, C6 H13 N2, 0.5(H2 O)'
_chemical_formula_sum            'C40 H39 Cu3 N8 O16.5'
_chemical_formula_weight         1086.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 91.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.471(3)
_cell_length_b                   13.801(3)
_cell_length_c                   18.659(4)
_cell_measurement_reflns_used    128315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.344
_cell_volume                     4239.3(15)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.600
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43339
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        21.100
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.625
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack(Otwinowski & Minor, 1997)</i>'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.098
_refine_diff_density_max         3.099
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         12000
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0518
_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^)+(0.1166P)^2^+3.7669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9536
_reflns_number_total             12000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cy00759h2.cif
_cod_data_source_block           SPA200
_cod_depositor_comments
;

2022-11-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H78 Cu6 N16 O33'
_cod_original_formula_weight         2172.82
_cod_original_formula_moiety     ' 2(C34 H25 Cu3 N6 O16), 2(C6 H13 N2), H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               1551866
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              24543