Copper complexes as catalyst precursors in the electrochemical hydrogen evolution reaction.
Kügler, Merle; Scholz, Julius; Kronz, Andreas; Siewert, Inke; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6974–6982; doi:10.1039/c6dt00082g

data_7038822
_publ_section_title
;
 Copper complexes as catalyst precursors in the electrochemical hydrogen
 evolution reaction.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6974
_journal_page_last               6982
_journal_paper_doi               10.1039/c6dt00082g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C23.5 H22.5 Cu2 N6 O9'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-16 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                79.75(3)
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_cell_length_b                   10.975(2)
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_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+1.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4522
_reflns_number_total             5294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00082g2.cif
_cod_data_source_block           mk312b
_cod_depositor_comments
'Adding full bibliography for 7038820--7038823.cif.'
_cod_original_cell_volume        1247.6(5)
_cod_original_formula_sum        'C23.50 H22.50 Cu2 N6 O9'
_cod_database_code               7038822
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54352