H<sub>2</sub> evolution from H<sub>2</sub>O via O-H oxidative addition across a 9,10-diboraanthracene.
Taylor, Jordan W.; Harman, W. Hill; Chemical communications (Cambridge, England) 56 (2020) 13804–13807; doi:10.1039/d0cc05261b

data_7127396
_publ_section_title
;
 H<sub>2</sub> evolution from H<sub>2</sub>O via O-H oxidative addition
 across a 9,10-diboraanthracene.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13804
_journal_page_last               13807
_journal_paper_doi               10.1039/d0cc05261b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C45 H56 Au B2 O2 P2'
_chemical_formula_weight         909.42
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                84.3144(5)
_cell_angle_beta                 74.4558(5)
_cell_angle_gamma                68.8762(5)
_cell_formula_units_Z            2
_cell_length_a                   11.1923(3)
_cell_length_b                   13.0857(4)
_cell_length_c                   15.6457(5)
_cell_measurement_reflns_used    9228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      2.70
_cell_volume                     2059.29(11)
_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  0.0150
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42609
_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         1.668
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.211
_exptl_transmission_factor_max   0.382
_exptl_transmission_factor_min   0.260
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10216
_refine_ls_number_restraints     493
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+0.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9912
_reflns_number_total             10216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05261b2.cif
_cod_data_source_block           hh232JT116_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 7127396--7127399.cif.
;
_cod_database_code               7127396
_shelx_estimated_absorpt_t_min   0.269
_shelx_estimated_absorpt_t_max   0.510
_shelxl_version_number           2013-4
_shelx_res_checksum              75709