Pt~2~^II^ and Pt~2~^III^ dimers containing a Pt~2~(2,2'-bipyridine)~2~(μ-<i>N</i>,<i>N</i>-dimethylguanidinato)~2~ unit
Sakai, Ken; Yokokawa, Kazuo; Yokoyama, Yoshimi; Acta Crystallographica Section C 63 (2007) m36–m41; doi:10.1107/S0108270106053601

data_2015777
_publ_section_title
;
 Pt~2~^II^ and Pt~2~^III^ dimers containing a
 Pt~2~(2,2'-bipyridine)~2~(\m-<i>N</i>,<i>N</i>-dimethylguanidinato)~2~
 unit
;
_journal_coeditor_code           BM3021
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m36
_journal_page_last               m41
_journal_paper_doi               10.1107/S0108270106053601
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Pt2 (C3 H8 N3)2 (C10 H8 N2)2] (P F6)2, 2C2 H3 N'
_chemical_formula_moiety         'C26 H32 N10 Pt2 2+ , 2F6 P - , 2C2 H3 N'
_chemical_formula_sum            'C30 H38 F12 N12 P2 Pt2'
_chemical_formula_weight         1246.84
_chemical_name_systematic
;
bis(\m 1,1-dimethylguanidinato)bis[(2,2'-bipyridine)platinum(II)](Pt---Pt)
bis(hexafluorophosphate) bis(acetonitrile)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.9450(10)
_cell_angle_beta                 94.6210(10)
_cell_angle_gamma                108.2950(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5270(10)
_cell_length_b                   12.6060(10)
_cell_length_c                   13.3233(11)
_cell_measurement_reflns_used    7382
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.44
_cell_volume                     1977.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2004)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001),
KENX and ORTEPII (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23482
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.246
_exptl_absorpt_correction_T_max  0.5210
_exptl_absorpt_correction_T_min  0.3838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.41
_refine_diff_density_min         -2.80
_refine_ls_extinction_expression none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0584P)^2^+40.2739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                6882
_reflns_number_total             8671
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3021.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1977.3(3)
_cod_database_code               2015777
_cod_database_fobs_code          2015777