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_7126164
_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            'C61 H88 Au B2 K O7 P2'
_chemical_formula_weight         1252.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                103.9421(14)
_cell_angle_beta                 95.7811(14)
_cell_angle_gamma                101.0043(15)
_cell_formula_units_Z            2
_cell_length_a                   11.3469(11)
_cell_length_b                   13.0442(13)
_cell_length_c                   21.464(2)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.21
_cell_volume                     2990.5(5)
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53298
_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         26.371
_diffrn_reflns_theta_min         1.650
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   0.888
_exptl_transmission_factor_min   0.608
_refine_diff_density_max         2.593
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         12231
_refine_ls_number_restraints     1064
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+12.5834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9968
_reflns_number_total             12231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01142h2.cif
_cod_data_source_block           hh257JT128_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_database_code               7126164
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2013-4
_shelx_res_checksum              14970