A head-to-head isomer of di-μ-α-pyrrolidinonato-bis[<i>cis</i>-diamminebromoplatinum(III)] dinitrate
Sakai, Ken; Sakamoto, Tomohiko; Kajiwara, Takashi; Ito, Tasuku; Acta Crystallographica Section E 59 (2003) m553–m555; doi:10.1107/S1600536803014405

data_2202784
_publ_section_title
;
 A head-to-head isomer of
 di-\m-\a-pyrrolidinonato-bis[<i>cis</i>-diamminebromoplatinum(III)]
 dinitrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m553
_journal_page_last               m555
_journal_paper_doi               10.1107/S1600536803014405
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pt2 Br2 (C4 H6 N O)2 (N H3)4] (N O3)2'
_chemical_formula_moiety         'C8 H24 Br2 N6 O2 Pt2 2+, 2N O3 1-'
_chemical_formula_sum            'C8 H24 Br2 N8 O8 Pt2'
_chemical_formula_weight         910.35
_chemical_name_systematic
;
di-\m-\a-pyrrolidinonato-bis[cis-diamminebromoplatinum(III)] dinitrate
;
_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                80.1640(10)
_cell_angle_beta                 78.0410(10)
_cell_angle_gamma                84.5400(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0092(5)
_cell_length_b                   10.1125(6)
_cell_length_c                   12.0131(7)
_cell_measurement_reflns_used    2413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.62
_cell_volume                     1052.94(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_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      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13222
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        'variation 0.24'
_diffrn_standards_interval_time  330
_diffrn_standards_number         104
_exptl_absorpt_coefficient_mu    17.119
_exptl_absorpt_correction_T_max  0.302
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.901
_refine_diff_density_min         -2.212
_refine_ls_extinction_expression not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0467P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4127
_reflns_number_total             6122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6261.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 

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 
;
_cod_database_code               2202784
_cod_database_fobs_code          2202784