Di-μ-2-aminopyridinato-bis[(2,2'-bipyridine)platinum(II)] dinitrate tetrahydrate as a head-to-tail isomer
Mizota, Mina; Sakai, Ken; Acta Crystallographica Section E 60 (2004) m473–m476; doi:10.1107/S1600536804006877

data_2203442
_publ_section_title
;
 Di-\m-2-aminopyridinato-bis[(2,2'-bipyridine)platinum(II)] dinitrate
 tetrahydrate as a head-to-tail isomer
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m473
_journal_page_last               m476
_journal_paper_doi               10.1107/S1600536804006877
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Pt2 (C10 H8 N2)2 (C5 H5 N2)2] (N O3)2, 4H2 O'
_chemical_formula_moiety         'C30 H26 N8 Pt2 2+, 2N O3 -, 2H2 O'
_chemical_formula_sum            'C30 H30 N10 O8 Pt2'
_chemical_formula_weight         1048.82
_chemical_name_systematic
;
Di-\m-2-aminopyridinato-bis[(2,2'-bipyridine)platinum(II)] dinitrate
tetrahydrate
;
_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                 108.4110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1356(8)
_cell_length_b                   16.0180(9)
_cell_length_c                   16.4055(9)
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.30
_cell_volume                     3524.5(3)
_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      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40126
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        'no decay, variation: 0.01'
_diffrn_standards_interval_time  330
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    7.992
_exptl_absorpt_correction_T_max  0.73498
_exptl_absorpt_correction_T_min  0.29776
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.042
_refine_diff_density_max         2.021
_refine_diff_density_min         -0.727
_refine_ls_extinction_expression not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0718P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                4146
_reflns_number_total             7197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6028.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 
;
_cod_original_sg_symbol_H-M      ' P 21/n'
_cod_database_code               2203442
_cod_database_fobs_code          2203442