(<small>L</small>-2-Ammonio-4-methylsulfinylbutanoic acid-κ<i>S</i>)trichloroplatinum(II)‒18-crown-6‒water (1/1/2)
Bruhn, Clemens; Gravenhorst, Olaf; Wagner, Christoph; Steinborn, Dirk; Acta Crystallographica Section C 55 (1999) 1255–1257; doi:10.1107/S0108270199005132

data_2008795
_publ_section_title
;
 (<small>L</small>-2-Ammonio-4-methylsulfinylbutanoic
 acid-\k<i>S</i>)trichloroplatinum(II)--18-crown-6--water (1/1/2)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1255
_journal_page_last               1257
_journal_paper_doi               10.1107/S0108270199005132
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Pt(C5 H12 NO3 S)Cl3 ], C12 H24 O6 , 2H2 O'
_chemical_formula_sum            'C17 H40 Cl3 N O11 Pt S'
_chemical_formula_weight         768.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.90(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.019(3)
_cell_length_b                   17.061(4)
_cell_length_c                   9.458(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.26
_cell_volume                     1452.0(9)
_computing_cell_refinement       'Stoe-IPDS software'
_computing_data_collection       'Stoe-IPDS software (STOE & Cie, 1996a)'
_computing_data_reduction        'Stoe-IPDS software'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       area-detector
_diffrn_measurement_device_type  'STOE IPDS diffractometer'
_diffrn_measurement_method
;
 133 frames were taken oscillating the crystal 1.5\%.
;
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10675
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        none
_diffrn_standards_number
'mean intensity with 50 reflections per image'
_exptl_absorpt_coefficient_mu    5.229
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-red 1.07; Stoe & Cie, 1996b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.295
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0854
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                4710
_reflns_number_total             4988
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1320.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1452.0(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008795