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_4337436
_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            'C75 H70 Cl2 F10 Li N5 O2 Pt2'
_chemical_formula_weight         1731.38
_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                 98.7820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1861(2)
_cell_length_b                   21.3417(2)
_cell_length_c                   21.2958(3)
_cell_measurement_reflns_used    17354
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7827
_cell_measurement_theta_min      4.1122
_cell_volume                     6820.99(15)
_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 0.862
_diffrn_measurement_details
;
  1 omega  -89.00   13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000  -90.0000 102

  2 omega  -93.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -37.0000    0.0000 98

  3 omega  -78.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000   90.0000 43

  4 omega -102.00  -46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000   30.0000 56

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      0.0329719743
_diffrn_orient_matrix_UB_12      0.0220049909
_diffrn_orient_matrix_UB_13      -0.0055877440
_diffrn_orient_matrix_UB_21      0.0151606639
_diffrn_orient_matrix_UB_22      0.0018392106
_diffrn_orient_matrix_UB_23      0.0331077497
_diffrn_orient_matrix_UB_31      0.0302878762
_diffrn_orient_matrix_UB_32      -0.0248464748
_diffrn_orient_matrix_UB_33      -0.0024589534
_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    0.0743
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37428
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    4.254
_exptl_absorpt_correction_T_max  0.3821
_exptl_absorpt_correction_T_min  0.3021
_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    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.014
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.128
_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     877
_refine_ls_number_reflns         15428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                10901
_reflns_number_total             15428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402036p_si_002.cif
_cod_data_source_block           4b
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4337436