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_7711981
_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            'C55 H52 Au B N2 P'
_chemical_formula_weight         979.73
_chemical_name_systematic        3EDMAP
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 118.3750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0377(5)
_cell_length_b                   18.2628(5)
_cell_length_c                   18.6944(5)
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.45
_cell_volume                     5418.4(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.436
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_recrystallization_method 'Vapor Diffusion'
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.154
_platon_squeeze_details
'DISORDER ABOUT TWO HEXANE MOLECULES IN SPACE WOULD NOT REFINE, THE BEHAVING REMAINING HEXANE MOLECULE WAS MODELING TO DISPLAY IDENTITY AND SHOW THERE IS NO INTERACTION WITH MAIN MOLECULE OF INTEREST'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         11062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+2.9832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10166
_reflns_number_total             11062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03672j2.cif
_cod_data_source_block           3EDMAP
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711981
_shelx_estimated_absorpt_t_min   0.539
_shelx_estimated_absorpt_t_max   0.674
_shelxl_version_number           2013-4
_shelx_res_checksum              12316
_shelx_hkl_checksum              33703
_platon_squeeze_void_probe_radius 1.20