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_4337433
_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            'C30 H18 Cl3 F5 N2 O Pt'
_chemical_formula_weight         818.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.556(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9721(2)
_cell_length_b                   15.5286(2)
_cell_length_c                   16.6883(2)
_cell_measurement_reflns_used    17816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9700
_cell_measurement_theta_min      4.4940
_cell_volume                     2710.94(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 0.917
_diffrn_measurement_details
;
  1 omega  -46.00   46.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -57.0000  150.0000 184

  2 omega  -30.00   -4.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   19.0000  120.0000 52

  3 omega   61.00   87.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   19.0000  120.0000 52

  4 omega    0.00   93.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000  -60.0000 186

  5 omega  -25.00   25.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000  150.0000 100

  6 omega   -2.00   93.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000   90.0000 190

  7 omega   34.00  102.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000 -180.0000 136

  8 omega   34.00   92.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000    0.0000 116

  9 omega  -51.00   54.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -37.0000  -60.0000 210

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0576911000
_diffrn_orient_matrix_UB_12      -0.0070608000
_diffrn_orient_matrix_UB_13      0.0327858000
_diffrn_orient_matrix_UB_21      0.0278294000
_diffrn_orient_matrix_UB_22      0.0362130000
_diffrn_orient_matrix_UB_23      -0.0136392000
_diffrn_orient_matrix_UB_31      -0.0222678000
_diffrn_orient_matrix_UB_32      0.0269277000
_diffrn_orient_matrix_UB_33      0.0269432000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    5.536
_exptl_absorpt_correction_T_max  0.3164
_exptl_absorpt_correction_T_min  0.2405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+3.6499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                6252
_reflns_number_total             6571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402036p_si_002.cif
_cod_data_source_block           2
_cod_database_code               4337433