Side-on coordination of boryl and borylene complexes to cationic coinage metal fragments
Braunschweig, Holger; Radacki, Krzysztof; Shang, Rong; Chem. Sci. 6 (2015) 2989–; doi:10.1039/C5SC00211G

data_1518823
_publ_section_title
;
 Side-on coordination of boryl and borylene complexes to cationic coinage
 metal fragments
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              2989
_journal_paper_doi               10.1039/C5SC00211G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C37 H34 Au B Mn O2 P, C6 H6'
_chemical_formula_sum            'C43 H40 Au B Mn O2 P'
_chemical_formula_weight         882.43
_chemical_name_systematic        05b
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.024(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.848(8)
_cell_length_b                   10.898(2)
_cell_length_c                   15.941(3)
_cell_measurement_reflns_used    8006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.31
_cell_volume                     7269(2)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
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_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38623
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         0.973
_diffrn_source                   ImS
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2008)'
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.197
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_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.386
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7172
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_refine_ls_restrained_S_all      1.046
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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^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5083
_reflns_number_total             7172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc00211g2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 1518822--1518832.cif.'
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