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_7038823
_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_absolute_configuration ad
_chemical_formula_moiety         'C45 H38 Cu2 N6 O5'
_chemical_formula_sum            'C45 H38 Cu2 N6 O5'
_chemical_formula_weight         869.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2115(3)
_cell_length_b                   16.7551(4)
_cell_length_c                   19.9050(4)
_cell_measurement_reflns_used    59629
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.679
_cell_measurement_theta_min      1.589
_cell_volume                     5073.19(19)
_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_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0831
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.589
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
TITL mk340     P 21 21 21   R = 0.07
CELL   15.2115   16.7551   19.9050     90.00     90.00     90.00
SPGR P212121
C101 0.110 0.735 0.033 !       2.55 eA-3
C102 0.505 0.823 0.934 !       2.44 eA-3
C103 0.815 0.232 0.427 !       2.43 eA-3
C104 0.014 0.708 0.933 !       2.41 eA-3
C105 0.782 0.298 0.426 !       2.41 eA-3
C106 0.342 0.169 0.360 !       2.30 eA-3
C107 0.602 0.658 0.079 !       2.19 eA-3
C108 0.150 0.997 0.420 !       2.19 eA-3
C109 0.559 0.837 0.985 !       2.07 eA-3
C110 0.736 0.422 0.611 !       2.06 eA-3
C111 0.677 0.458 0.565 !       1.93 eA-3
C112 0.972 0.664 0.184 !       1.83 eA-3
C113 0.530 0.863 0.879 !       1.78 eA-3
C114 0.269 0.157 0.388 !       1.70 eA-3
C115 0.097 0.718 0.096 !       1.37 eA-3
C116 0.405 0.883 0.910 !       1.37 eA-3
C117 0.076 0.695 0.988 !       1.23 eA-3
C118 0.968 0.599 0.146 !       1.21 eA-3
C119 0.306 0.175 0.449 !       0.91 eA-3
C120 0.391 0.941 0.963 !       0.87 eA-3
C121 0.748 0.371 0.514 !       0.68 eA-3
Q122 0.232 0.205 0.254 !       0.66 eA-3
C123 0.626 0.731 0.150 !       0.62 eA-3
Q124 0.675 1.000 0.026 !       0.56 eA-3
C125 0.720 0.300 0.350 !       0.54 eA-3
C126 0.988 0.763 0.930 !       0.52 eA-3
;
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9580
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0534P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8583
_reflns_number_total             9580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00082g2.cif
_cod_data_source_block           mk340_sq
_cod_depositor_comments
'Adding full bibliography for 7038820--7038823.cif.'
_cod_database_code               7038823
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.872
_shelx_res_checksum              78261
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              36918