Hydrogen bonding to metals as a probe for an inverted ligand field.
Pérez-Bitrián, Alberto; Baya, Miguel; Casas, José M; Martín, Antonio; Menjón, Babil; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5465–5472; doi:10.1039/d1dt00597a

data_7706882
_publ_section_title
;
 Hydrogen bonding to metals as a probe for an inverted ligand field.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5465
_journal_page_last               5472
_journal_paper_doi               10.1039/d1dt00597a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C12 H7 Au F9 N O, C4 H10 O'
_chemical_formula_sum            'C16 H17 Au F9 N O2'
_chemical_formula_weight         623.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
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2020-10-22 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.813(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6093(5)
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_cell_length_c                   14.3695(4)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.2980
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details
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  1 omega -104.00  -39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  179.0000    0.0000 65

  2 omega  -92.00  -31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -37.0000  150.0000 61

  3 omega  -98.00  -34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803 -179.0000  150.0000 64

  4 omega   35.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678  179.0000   90.0000 65

  5 omega    1.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   57.0000   60.0000 94

  6 omega    1.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   57.0000  150.0000 73

  7 omega   -9.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   77.0000  -90.0000 106

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0510802000
_diffrn_orient_matrix_UB_12      0.0155784000
_diffrn_orient_matrix_UB_13      0.0130017000
_diffrn_orient_matrix_UB_21      -0.0057628000
_diffrn_orient_matrix_UB_22      0.0538965000
_diffrn_orient_matrix_UB_23      -0.0310935000
_diffrn_orient_matrix_UB_31      -0.0119379000
_diffrn_orient_matrix_UB_32      0.0400178000
_diffrn_orient_matrix_UB_33      0.0368004000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19835
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.728
_diffrn_reflns_theta_min         4.210
_exptl_absorpt_coefficient_mu    7.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3900
_exptl_crystal_size_mid          0.3300
_exptl_crystal_size_min          0.0900
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0240P)^2^+1.6822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4431
_reflns_number_total             5175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00597a3.cif
_cod_data_source_block           3OEt2_AMT863
_cod_depositor_comments
'Adding full bibliography for 7706881--7706885.cif.'
_cod_original_cell_volume        1989.98(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706882
_shelxl_version_number           2013-4
_shelx_res_checksum              16231