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_7127398
_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            'C48 H69.47 Au B2 K O7.53 P2'
_chemical_formula_weight         1086.53
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                77.4593(5)
_cell_angle_beta                 77.1738(5)
_cell_angle_gamma                68.9764(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5721(3)
_cell_length_b                   13.3494(4)
_cell_length_c                   17.4347(5)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.59
_cell_measurement_theta_min      2.42
_cell_volume                     2423.17(12)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.1-1, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL 2018/2 (XT)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84102
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         1.653
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_exptl_absorpt_correction_T_max  0.5650
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1111
_exptl_crystal_size_max          0.442
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12016
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+1.4558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11673
_reflns_number_total             12016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05261b2.cif
_cod_data_source_block           hh264JT130
_cod_depositor_comments
'Adding full bibliography for 7127396--7127399.cif.'
_cod_database_code               7127398
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.329
_shelx_estimated_absorpt_t_max   0.409
_shelx_res_checksum              80969