CO2 reduction with protons and electrons at a boron-based reaction center
Taylor, Jordan W.; McSkimming, Alex; Essex, Laura A.; Harman, W. Hill; Chemical Science  (2019) –; doi:10.1039/C9SC02792K

data_1552246
_publ_section_title
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 CO2 reduction with protons and electrons at a boron-based reaction center
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02792K
_journal_year                    2019
_chemical_formula_sum            'C56 H76 Au B2 K O10 P2'
_chemical_formula_weight         1228.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-06-06 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                82.1272(5)
_cell_angle_beta                 83.3368(5)
_cell_angle_gamma                81.8270(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4884(3)
_cell_length_b                   16.6011(5)
_cell_length_c                   18.4187(5)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.18
_cell_volume                     2830.91(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.573
_exptl_absorpt_coefficient_mu    2.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle frag'
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   0.813
_exptl_transmission_factor_min   0.645
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         14037
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13078
_reflns_number_total             14037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02792k2.cif
_cod_data_source_block           hh218JT106_0m
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               1552246
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.802
_shelxl_version_number           2013-4
_shelx_res_checksum              91663