Strongly Coordinating Ligands to Form Weakly Coordinating yet Functional Organometallic Anions.
Fisher, Steven P.; McArthur, Scott G.; Tej, Varun; Lee, Sarah E.; Chan, Allen L.; Banda, Isaac; Gregory, Aaron; Berkley, Kevin; Tsay, Charlene; Rheingold, Arnold L.; Guisado-Barrios, Gregorio; Lavallo, Vincent; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b10234

data_4133811
_publ_section_title
;
 Strongly Coordinating Ligands to Form Weakly Coordinating yet Functional
 Organometallic Anions.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10234
_journal_year                    2019
_chemical_formula_sum            'C30.84 H37.31 Au B22 Br12 Cl0.47 F0.77 N2 S'
_chemical_formula_weight         1892.89
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                87.7680(9)
_cell_angle_beta                 88.6994(8)
_cell_angle_gamma                75.7526(8)
_cell_formula_units_Z            2
_cell_length_a                   9.0627(5)
_cell_length_b                   17.1820(9)
_cell_length_c                   18.6821(10)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.45
_cell_volume                     2817.2(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      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  0.0310
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58734
_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         1.667
_exptl_absorpt_coefficient_mu    11.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.463
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   0.214
_exptl_transmission_factor_min   0.081
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     424
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0243P)^2^+8.4317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12422
_reflns_number_total             13945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10234_si_006.cif
_cod_data_source_block           vL301SF_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 
;
_cod_database_code               4133811
_shelx_estimated_absorpt_t_min   0.074
_shelx_estimated_absorpt_t_max   0.342
_shelxl_version_number           2013-4
_shelx_res_checksum              14927
_shelx_hkl_checksum              98374