An Iron Pyridyl-Carbene Electrocatalyst for Low Overpotential CO2 Reduction to CO
Gonell, Sergio; Lloret-Fillol, Julio; Miller, Alexander J. M.; ACS Catalysis  (2020) 615–626; doi:10.1021/acscatal.0c03798

data_4518363
_publ_section_title
;
 An Iron Pyridyl-Carbene Electrocatalyst for Low Overpotential CO2
 Reduction to CO
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              615
_journal_page_last               626
_journal_paper_doi               10.1021/acscatal.0c03798
_journal_year                    2020
_chemical_formula_moiety         'C29.50 H23 Cl1 F12 Fe1 N6 O1 P2'
_chemical_formula_sum            'C29.5 H23 Cl F12 Fe N6 O P2'
_chemical_formula_weight         858.77
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2019-09-03
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_cell_angle_alpha                90
_cell_angle_beta                 105.9805(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0016(5)
_cell_length_b                   18.5063(5)
_cell_length_c                   18.5977(5)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    150
_cell_measurement_theta_max      55
_cell_measurement_theta_min      3
_cell_volume                     6618.0(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39044
_diffrn_reflns_theta_full        43.337
_diffrn_reflns_theta_max         66.672
_diffrn_reflns_theta_min         3.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.284
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.70
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.0022159
_refine_ls_shift/su_mean         0.0000291
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ +47.15P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1588
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1583
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4298
_reflns_number_total             5688
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.71
_oxford_diffrn_Wilson_scale      416.18
_oxford_refine_ls_r_factor_ref   0.0855
_oxford_refine_ls_scale          0.054083(13)
_oxford_reflns_number_all        5662
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '18013_0m in C2/c'
_cod_data_source_file            cs0c03798_si_004.cif
_cod_data_source_block           18013
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C29.50 H23 Cl1 F12 Fe1 N6 O1 P2'
_cod_database_code               4518363