Probing borafluorene B-C bond insertion with gold acetylide and azide.
Li, Yijie; Shen, Yu-Hsuan; Esper, Alec M.; Tidwell, John R.; Veige, Adam S.; Martin, Caleb D.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 668–674; doi:10.1039/d2dt03672j

data_7711982
_publ_section_title
;
 Probing borafluorene B-C bond insertion with gold acetylide and azide.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              668
_journal_page_last               674
_journal_paper_doi               10.1039/d2dt03672j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C53 H47 Au B Cl2 N2 P'
_chemical_formula_weight         1021.57
_chemical_name_systematic        3ZDMAP
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                82.115(7)
_cell_angle_beta                 82.921(7)
_cell_angle_gamma                76.566(7)
_cell_formula_units_Z            2
_cell_length_a                   12.804(2)
_cell_length_b                   14.327(2)
_cell_length_c                   14.901(3)
_cell_measurement_reflns_used    8923
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.77
_cell_volume                     2621.7(8)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method 'Vapor Diffusion'
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.043
_platon_squeeze_details
'AS THE CRYSTAL WAS GROWN FROM DICHLOROMETHANE VAPOR DIFFUSION TO TOLUENE; TWO DISODERED MOLEUCLES OF DICHLOROMETHANE AND TWO DISORDERED TOLUENE WOULD NOT RESOLVE. THE REAMINING DISORDERD DICHLOROMETHANE MOLECULE WAS MODELED TO DISPLAY IDENTITY.'
_refine_diff_density_max         1.819
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         11112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0509P)^2^+7.1697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9784
_reflns_number_total             11112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03672j2.cif
_cod_data_source_block           3ZDMAP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_primary' value 'DIRECT METHODS' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7711980--7711982.cif.
;
_cod_database_code               7711982
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.883
_shelxl_version_number           2013-4
_shelx_res_checksum              9169
_shelx_hkl_checksum              39689
_platon_squeeze_void_probe_radius 1.20