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_4337432
_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            'C29 H17 Cl2 F5 N2 O Pt'
_chemical_formula_weight         770.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.0749(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.37278(16)
_cell_length_b                   16.5660(3)
_cell_length_c                   15.0527(2)
_cell_measurement_reflns_used    22339
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8331
_cell_measurement_theta_min      4.1726
_cell_volume                     2572.06(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_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 0.909
_diffrn_measurement_details
;
  1 omega  -97.00  -40.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000  120.0000 114

  2 omega  -91.00  -32.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000 -150.0000 118

  3 omega  -10.00   48.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -37.0000   60.0000 116

  4 omega   38.00   99.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000  150.0000 122

  5 omega  -52.00   47.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   37.0000    0.0000 198

  6 omega  -10.00   96.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   37.0000   60.0000 212

  7 omega  -11.00   95.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000 -120.0000 212

  8 omega  -13.00   46.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   83.0000  112.0000 118

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      0.0581958866
_diffrn_orient_matrix_UB_12      -0.0226768384
_diffrn_orient_matrix_UB_13      0.0076069486
_diffrn_orient_matrix_UB_21      -0.0267331797
_diffrn_orient_matrix_UB_22      -0.0300478926
_diffrn_orient_matrix_UB_23      -0.0300927637
_diffrn_orient_matrix_UB_31      0.0251514533
_diffrn_orient_matrix_UB_32      0.0204510437
_diffrn_orient_matrix_UB_33      -0.0357925892
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    5.728
_exptl_absorpt_correction_T_max  0.5231
_exptl_absorpt_correction_T_min  0.2135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.655
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+6.1395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                5615
_reflns_number_total             6142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402036p_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2572.07(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4337432