Platinum-mediated monohydration of SO<sub>2</sub>.
Gimeno-Prat, Antonio; Cortés-Sanchón, Adrián; Martín, Antonio; Baya, Miguel; Casas, José M; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16846–16849; doi:10.1039/c8dt04169e

data_7048114
_publ_section_title
;
 Platinum-mediated monohydration of SO<sub>2</sub>.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16846
_journal_page_last               16849
_journal_paper_doi               10.1039/c8dt04169e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C14 H14 Cl N2 O5 Pt S, C16 H36 N'
_chemical_formula_sum            'C30 H50 Cl N3 O5 Pt S'
_chemical_formula_weight         795.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-03 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                75.5405(9)
_cell_angle_beta                 87.5246(10)
_cell_angle_gamma                75.2855(11)
_cell_formula_units_Z            2
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_cell_length_b                   9.79714(12)
_cell_length_c                   18.71519(18)
_cell_measurement_reflns_used    20167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1620
_cell_measurement_theta_min      4.4720
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    shelxs
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
  1 omega  -45.00   52.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   77.0000   30.0000 162

  2 omega  -45.00   52.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   77.0000  -90.0000 162

  3 omega  -45.00   52.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   77.0000    0.0000 162

  4 omega  -11.00   86.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   77.0000  -90.0000 162

  5 omega  -11.00   86.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   77.0000  150.0000 162

  6 omega  -25.00   24.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305  -99.0000  -60.0000 82

  7 omega  -25.00   59.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180  -99.0000  120.0000 140

  8 omega  -25.00   59.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180  -99.0000 -120.0000 140

  9 omega    0.00   87.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   57.0000   60.0000 145

 10 omega    0.00   87.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   57.0000  -30.0000 145

 11 omega  -25.00   10.40   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180  -99.0000   30.0000 59

 12 omega  -50.00   37.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180  -57.0000  150.0000 145

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0301588000
_diffrn_orient_matrix_UB_12      0.0038012000
_diffrn_orient_matrix_UB_13      -0.0354868000
_diffrn_orient_matrix_UB_21      0.0111958000
_diffrn_orient_matrix_UB_22      -0.0764081000
_diffrn_orient_matrix_UB_23      0.0058458000
_diffrn_orient_matrix_UB_31      -0.0691480000
_diffrn_orient_matrix_UB_32      0.0107064000
_diffrn_orient_matrix_UB_33      -0.0154638000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35627
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.160
_diffrn_reflns_theta_min         4.302
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.4800
_exptl_crystal_size_mid          0.2900
_exptl_crystal_size_min          0.0900
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.8125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7660
_reflns_number_total             7937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04169e3.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7048113--7048114.cif.'
_cod_original_cell_volume        1651.28(4)
_cod_database_code               7048114
_shelxl_version_number           2013-4
_shelx_res_checksum              46764