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_7706881
_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         'C13 H9 F9 N O Pt, C16 H36 N'
_chemical_formula_sum            'C29 H45 F9 N2 O Pt'
_chemical_formula_weight         803.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5321(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.06366(15)
_cell_length_b                   16.5756(3)
_cell_length_c                   12.1507(2)
_cell_measurement_reflns_used    10826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2660
_cell_measurement_theta_min      4.5240
_cell_volume                     1578.98(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    shelxs
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details
;
  1 omega  -45.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   77.0000  -60.0000 98

  2 omega  -11.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   77.0000   60.0000 98

  3 omega  -11.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   77.0000 -180.0000 98

  4 omega  -11.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   77.0000 -150.0000 98

  5 omega  -90.00  -44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305 -179.0000  -60.0000 46

  6 omega  -34.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   57.0000  150.0000 86

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0166409000
_diffrn_orient_matrix_UB_12      0.0117367000
_diffrn_orient_matrix_UB_13      -0.0525383000
_diffrn_orient_matrix_UB_21      -0.0070520000
_diffrn_orient_matrix_UB_22      -0.0408365000
_diffrn_orient_matrix_UB_23      -0.0181057000
_diffrn_orient_matrix_UB_31      -0.0886456000
_diffrn_orient_matrix_UB_32      0.0054360000
_diffrn_orient_matrix_UB_33      -0.0227532000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17746
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.337
_diffrn_reflns_theta_min         4.529
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.3900
_exptl_crystal_size_mid          0.3100
_exptl_crystal_size_min          0.1900
_refine_diff_density_max         2.471
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Flack x determined using 2924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.020(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                6819
_reflns_number_total             7229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00597a3.cif
_cod_data_source_block           2_AMT908
_cod_depositor_comments
'Adding full bibliography for 7706881--7706885.cif.'
_cod_original_cell_volume        1578.97(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706881
_shelxl_version_number           2013-4
_shelx_res_checksum              47135