1-(<i>R</i>)-{2-[1-(<i>R</i>)-(<i>N</i>,<i>N</i>-Dimethylamino)ethyl]-1,1'-(<i>S</i>,<i>S</i>)-biferrocen-2'-yl}ethyl-<i>N</i>,<i>N</i>-dimethylammonium Trichloro(dimethyl sulfoxide-<i>S</i>)platinate(II)
Robinson, B. H.; Simpson, J.; Wilson, D. J.; Acta Crystallographica Section C 52 (1996) 2196–2198; doi:10.1107/S0108270196004118

data_2005351
_publ_section_title
;1-(<i>R</i>)-{2-[1-(<i>R</i>)-(<i>N</i>,<i>N</i>-Dimethylamino)ethyl]-1,1'-(<i>S</i>,<i>S</i>)-biferrocen-2'-yl}ethyl-<i>N</i>,<i>N</i>-dimethylammonium
 Trichloro(dimethyl sulfoxide-<i>S</i>)platinate(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2196
_journal_page_last               2198
_journal_paper_doi               10.1107/S0108270196004118
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Fe2 (C5 H5)2 (C18 H27 N2)][Pt Cl3 (C2 H6 O S)]'
_chemical_formula_sum            'C30 H43 Cl3 Fe2 N2 O Pt S'
_chemical_formula_weight         892.86
_chemical_name_systematic
;
2[1-(R)-(N,N-dimethylamino)-ethyl],2'[1-(R)(N,N-dimethylammonium)-ethyl]
-1,1'(S,S)biferrocene trichloro(dimethylsulfoxide)platinate(II).
 ?
;
_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                 117.63(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.314(8)
_cell_length_b                   9.983(5)
_cell_length_c                   13.450(7)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      27.877
_cell_measurement_theta_min      9.478
_cell_volume                     1583.8(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2348
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        4.21
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   'empirical \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.484
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.941
_refine_ls_goodness_of_fit_obs   1.024
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.932
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0546P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1097
_refine_ls_wR_factor_obs         0.1060
_reflns_number_observed          1776
_reflns_number_total             2191
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1112.cif
_cod_data_source_block           bifpt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0546P)^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^)+(0.0546P)^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        1583.7(15)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005351
_cod_database_fobs_code          2005351