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_4133812
_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            'C8.36 H31.71 Au B22 Cl2.71 N2 S'
_chemical_formula_weight         723.20
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.2313(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.2447(15)
_cell_length_b                   14.0197(7)
_cell_length_c                   14.3142(7)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.18
_cell_volume                     5859.5(5)
_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 1.000
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69305
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.611
_exptl_absorpt_coefficient_mu    5.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2775
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   0.338
_exptl_transmission_factor_min   0.161
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+25.8617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8142
_reflns_number_total             8956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10234_si_002.cif
_cod_data_source_block           vL249SF_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133812
_shelx_estimated_absorpt_t_min   0.152
_shelx_estimated_absorpt_t_max   0.491
_shelxl_version_number           2013-4
_shelx_res_checksum              82904
_shelx_hkl_checksum              46876