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_4337435
_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            'C76 H72 Cl4 F10 Li N5 O2 Pt2'
_chemical_formula_weight         1816.31
_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                79.4060(10)
_cell_angle_beta                 86.2450(10)
_cell_angle_gamma                81.7440(10)
_cell_formula_units_Z            2
_cell_length_a                   13.84340(10)
_cell_length_b                   14.2761(2)
_cell_length_c                   18.7328(2)
_cell_measurement_reflns_used    46685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7832
_cell_measurement_theta_min      4.1387
_cell_volume                     3598.43(7)
_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 0.911
_diffrn_measurement_details
;
  1 omega  -98.00  -54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  155.0000 -117.0000 44

  2 omega  -89.00  -32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000  -30.0000 57

  3 omega    1.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   37.0000  -30.0000 94

  4 omega   -4.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490 -119.0000 -179.0000 83

  5 omega   34.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000   90.0000 36

  6 omega   -8.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   37.0000 -120.0000 104

  7 omega -102.00  -32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000  150.0000 70

  8 omega  -52.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   37.0000 -150.0000 106

  9 omega  -10.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   37.0000 -150.0000 106

 10 omega   34.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000   60.0000 68

 11 omega  -11.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000   60.0000 106

 12 omega  -92.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000  120.0000 105

 13 omega   34.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000 -180.0000 68

 14 omega  -11.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000  -90.0000 106

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      -0.0277886000
_diffrn_orient_matrix_UB_12      0.0310689000
_diffrn_orient_matrix_UB_13      -0.0275042000
_diffrn_orient_matrix_UB_21      0.0362720000
_diffrn_orient_matrix_UB_22      -0.0119956000
_diffrn_orient_matrix_UB_23      -0.0265698000
_diffrn_orient_matrix_UB_31      -0.0244341000
_diffrn_orient_matrix_UB_32      -0.0386332000
_diffrn_orient_matrix_UB_33      -0.0048778000
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    4.108
_exptl_absorpt_correction_T_max  0.6841
_exptl_absorpt_correction_T_min  0.2594
_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    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.874
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         17183
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                13581
_reflns_number_total             17183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402036p_si_002.cif
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337435