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_7126165
_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            'C79.12 H112.34 Au B2 K O11.15 P2'
_chemical_formula_weight         1561.53
_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   geom
_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                 96.0286(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6392(19)
_cell_length_b                   45.535(6)
_cell_length_c                   23.842(3)
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.28
_cell_volume                     15805(4)
_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 0.998
_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  0.0852
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            211642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate frag'
_exptl_crystal_F_000             6514
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.592
_refine_diff_density_max         3.450
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2252
_refine_ls_number_reflns         28913
_refine_ls_number_restraints     1966
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0488P)^2^+91.6705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22232
_reflns_number_total             28913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01142h2.cif
_cod_data_source_block           hh256JT127_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_cell_volume        15805(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126165
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2013-4
_shelx_res_checksum              85061