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_1552248
_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            'C55 H74 Au B2 K O9 P2'
_chemical_formula_weight         1198.76
_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                91.133(2)
_cell_angle_beta                 91.253(2)
_cell_angle_gamma                90.383(2)
_cell_formula_units_Z            4
_cell_length_a                   17.085(3)
_cell_length_b                   17.761(3)
_cell_length_c                   18.264(3)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.29
_cell_volume                     5539.6(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.584
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin-needle frag'
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.887
_exptl_transmission_factor_min   0.461
_refine_diff_density_max         2.966
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.105
_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     1501
_refine_ls_number_reflns         20977
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+11.7761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16228
_reflns_number_total             20977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02792k2.cif
_cod_data_source_block           hh233JT117_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_original_cell_volume        5539.7(15)
_cod_database_code               1552248
_shelx_estimated_absorpt_t_min   0.297
_shelx_estimated_absorpt_t_max   0.895
_shelxl_version_number           2013-4
_shelx_res_checksum              25283