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_7706885
_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 Pt, C16 H36 N'
_chemical_formula_sum            'C29 H45 F9 N2 Pt'
_chemical_formula_weight         787.76
_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   geom
_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                 101.5757(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.6147(4)
_cell_length_c                   16.5747(3)
_cell_measurement_reflns_used    14835
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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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 0.894
_diffrn_measurement_details
;
  1 omega  -25.00   25.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305  -99.0000  -30.0000 50

  2 omega  -53.00   89.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180    0.0000 -120.0000 142

  3 omega   34.00   92.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180  179.0000  -60.0000 58

  4 omega  -38.00   55.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   37.0000  120.0000 93

  5 omega  -25.00   25.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305  -99.0000 -150.0000 50

  6 omega  -84.00    3.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305  -57.0000    0.0000 87

  7 omega  -25.00   20.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180  -99.0000    0.0000 45

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0610478000
_diffrn_orient_matrix_UB_12      0.0103420000
_diffrn_orient_matrix_UB_13      -0.0204529000
_diffrn_orient_matrix_UB_21      -0.0067623000
_diffrn_orient_matrix_UB_22      -0.0354832000
_diffrn_orient_matrix_UB_23      -0.0206318000
_diffrn_orient_matrix_UB_31      -0.0247006000
_diffrn_orient_matrix_UB_32      -0.0159486000
_diffrn_orient_matrix_UB_33      0.0326714000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34391
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.306
_diffrn_reflns_theta_min         4.391
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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 pale colourless'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.3100
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         4.835
_refine_diff_density_min         -3.913
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7661
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0733P)^2^+44.8961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6845
_reflns_number_total             7661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00597a3.cif
_cod_data_source_block           5_AMT912
_cod_depositor_comments
'Adding full bibliography for 7706881--7706885.cif.'
_cod_original_cell_volume        3130.20(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706885
_shelxl_version_number           2013-4
_shelx_res_checksum              54846