Copper phenanthroline for selective electrochemical CO<sub>2</sub> reduction on carbon paper.
Du, Jiehao; Cheng, Banggui; Jiang, Long; Han, Zhiji; Chemical communications (Cambridge, England) 59 (2023) 4778–4781; doi:10.1039/d2cc06943a

data_7131459
_publ_section_title
;
 Copper phenanthroline for selective electrochemical CO<sub>2</sub>
 reduction on carbon paper.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4778
_journal_page_last               4781
_journal_paper_doi               10.1039/d2cc06943a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C34 H24 Cl Cu N6, 3(F6 P)'
_chemical_formula_sum            'C34 H24 Cl Cu F18 N6 P3'
_chemical_formula_weight         1050.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.827(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2933(9)
_cell_length_b                   13.8590(7)
_cell_length_c                   15.8110(8)
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    150
_cell_measurement_theta_max      59.45
_cell_measurement_theta_min      2.23
_cell_volume                     3775.9(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9875
_diffrn_measured_fraction_theta_max 0.9875
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43524
_diffrn_reflns_theta_full        59.9654
_diffrn_reflns_theta_max         59.97
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.087
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1565 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.6199.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.8478
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2091.4945
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.9794
_refine_diff_density_min         -0.8505
_refine_diff_density_rms         0.1331
_refine_ls_d_res_high            0.7747
_refine_ls_d_res_low             17.2320
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0350
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0350
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5728
_reflns_number_total             8389
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cc06943a2.cif
_cod_data_source_block           B22073106HZJA2_0ma
_cod_depositor_comments
'Adding full bibliography for 7131459--7131460.cif.'
_cod_database_code               7131459
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C00Y(H00Y), C012(H012), C013(H013), C014(H014), C016(H016),
 C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q)
;
_olex2_submission_special_instructions 'No special instructions were received'