C[double bond, length as m-dash]O scission and reductive coupling of organic carbonyls by a redox-active diboraanthracene.
Taylor, Jordan W.; Harman, W. Hill; Chemical communications (Cambridge, England) 56 (2020) 4480–4483; doi:10.1039/d0cc01142h

data_7126163
_publ_section_title
;
 C[double bond, length as m-dash]O scission and reductive coupling of
 organic carbonyls by a redox-active diboraanthracene.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4480
_journal_page_last               4483
_journal_paper_doi               10.1039/d0cc01142h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C55 H82 Au B2 K O8 P2'
_chemical_formula_weight         1190.83
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.8122(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9307(6)
_cell_length_b                   14.7178(4)
_cell_length_c                   20.3785(6)
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.19
_cell_volume                     5587.7(3)
_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 1.000
_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  0.0221
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            121534
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.749
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.575
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         15037
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.003
_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^+4.5933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13950
_reflns_number_total             15037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01142h2.cif
_cod_data_source_block           hh191JT94r_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126163--7126166.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126163
_shelx_estimated_absorpt_t_min   0.411
_shelx_estimated_absorpt_t_max   0.651
_shelxl_version_number           2013-4
_shelx_res_checksum              20584