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_2015778
_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
'(C3 H10 N3) [Pt2 (C3 H8 N3)2 (S O4)2 (C10 H8 N2)2] (N O3) , 6H2 O'
_chemical_formula_moiety
'C26 H32 N10 O8 S2 Pt2, C3 N3 H10 + , N O3 - , 6H2 O'
_chemical_formula_sum            'C29 H54 N14 O17 Pt2 S2'
_chemical_formula_weight         1325.16
_chemical_name_systematic
;
Bis(\m-N,N-dimethylguanidinato)bis[(2,2'-
bipyridine)sulfatoplatinum(III)](Pt---Pt) guanidinium nitrate hexahydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.7120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6189(6)
_cell_length_b                   28.9553(14)
_cell_length_c                   14.4197(7)
_cell_measurement_reflns_used    8005
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.62
_cell_volume                     4786.2(4)
_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      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31986
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.005
_exptl_absorpt_correction_T_max  0.6761
_exptl_absorpt_correction_T_min  0.2720
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.15
_refine_diff_density_min         -1.07
_refine_ls_extinction_expression none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11376
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                6677
_reflns_number_total             11376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3021.cif
_cod_data_source_block           II
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015778
_cod_database_fobs_code          2015778