Synthesis, characterization, and computational study of complexes containing Pt···H hydrogen bonding interactions.
Baya, Miguel; Belío, Ursula; Martín, Antonio; Inorganic chemistry 53 (2014) 189–200; doi:10.1021/ic402036p

data_4337434
_publ_section_title
;
 Synthesis, characterization, and computational study of complexes
 containing Pt&#x00B7;&#x00B7;&#x00B7;H hydrogen bonding interactions.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.1021/ic402036p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C73.87 H67.75 Cl3.75 F10 Li N5 O2 Pt2'
_chemical_formula_weight         1777.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.6088(14)
_cell_angle_beta                 81.5010(14)
_cell_angle_gamma                80.2842(14)
_cell_formula_units_Z            2
_cell_length_a                   14.3558(2)
_cell_length_b                   14.5503(2)
_cell_length_c                   17.2806(3)
_cell_measurement_reflns_used    40850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8380
_cell_measurement_theta_min      4.1328
_cell_volume                     3463.18(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details
;
  1 omega  -84.00   25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615    0.0000  120.0000 109

  2 omega   -1.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000  -90.0000 95

  3 omega  -39.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -77.0000  150.0000 94

  4 omega    0.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000   90.0000 62

  5 omega   26.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490 -149.0000   59.0000 63

  6 omega  -93.00  -13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -37.0000    0.0000 80

  7 omega  -95.00  -12.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  149.0000  -59.0000 83

  8 omega -102.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000  -30.0000 70

  9 omega  -95.00  -12.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  149.0000  120.0000 83

 10 omega  -92.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000  150.0000 105

 11 omega  -11.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000  -90.0000 106

 12 omega  -11.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000    0.0000 106

 13 omega  -51.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -37.0000 -120.0000 105

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      -0.0374691000
_diffrn_orient_matrix_UB_12      0.0376267000
_diffrn_orient_matrix_UB_13      0.0052516000
_diffrn_orient_matrix_UB_21      -0.0046426000
_diffrn_orient_matrix_UB_22      -0.0166083000
_diffrn_orient_matrix_UB_23      0.0416365000
_diffrn_orient_matrix_UB_31      0.0335120000
_diffrn_orient_matrix_UB_32      0.0288715000
_diffrn_orient_matrix_UB_33      0.0041151000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76190
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_T_max  0.6291
_exptl_absorpt_correction_T_min  0.3255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         16370
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                12668
_reflns_number_total             16370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402036p_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        3463.18(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337434