Bis(2-aminopyridine)(2,2'-bipyridine)platinum(II) dinitrate dihydrate
Sakai, Ken; Akiyama, Norinobu; Mizota, Mina; Acta Crystallographica Section E 59 (2003) m459–m461; doi:10.1107/S1600536803012698

data_2202778
_publ_section_title
;
 Bis(2-aminopyridine)(2,2'-bipyridine)platinum(II) dinitrate dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m459
_journal_page_last               m461
_journal_paper_doi               10.1107/S1600536803012698
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pt (C10 H8 N2) (C5 H6 N2)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C20 H20 N6 Pt 2+, 2N O3 1-, 2H2 O'
_chemical_formula_sum            'C20 H24 N8 O8 Pt'
_chemical_formula_weight         699.56
_chemical_name_systematic
;
Bis(2-aminopyridine)(2,2'-bipyridine)platinum(II)
dinitrate dihydrate
;
_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                 102.8760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7374(3)
_cell_length_b                   27.8864(13)
_cell_length_c                   13.5619(6)
_cell_measurement_reflns_used    8388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.68
_cell_volume                     2483.96(19)
_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 (Sheldrick, 1997), TEXSAN (Molecular Structure Corporation, 2001),
KENX (Sakai, 2002) and ORTEP (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 0.914
_diffrn_measured_fraction_theta_max 0.914
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15077
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        'none, variation 0.265%'
_diffrn_standards_interval_time  330
_diffrn_standards_number         58
_exptl_absorpt_coefficient_mu    5.711
_exptl_absorpt_correction_T_max  0.50042
_exptl_absorpt_correction_T_min  0.14706
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.665
_refine_diff_density_min         -0.899
_refine_ls_extinction_expression not_defined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0327P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                4451
_reflns_number_total             5573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6255.cif
_cod_data_source_block           I
_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:

'_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202778
_cod_database_fobs_code          2202778