A head-to-head isomer of di-μ-pivalamidato-κ^4^<i>N</i>,<i>O</i>-bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')platinum(II)] dinitrate dihydrate
Sakai, Ken; Kurashima, Mai; Akiyama, Norinobu; Satoh, Naoki; Kajiwara, Takashi; Ito, Tasuku; Acta Crystallographica Section C 59 (2003) m345–m349; doi:10.1107/S0108270103015920

data_2013436
_publ_section_title
;A head-to-head isomer of
 di-\m-pivalamidato-\k^4^<i>N</i>,<i>O</i>-bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')platinum(II)]
 dinitrate dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m345
_journal_page_last               m349
_journal_paper_doi               10.1107/S0108270103015920
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Pt2 (C12 H8 N2)2 (C5 H10 N O)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C34 H36 N6 O2 Pt2 2+, 2N O3 1-, 2H2 O'
_chemical_formula_sum            'C34 H40 N8 O10 Pt2'
_chemical_formula_weight         1110.92
_chemical_name_systematic
;
di-\m-pivalamidato-bis[(1,10-phenanthroline)platinum(II)] dinitrate
dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.701(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.454(10)
_cell_length_b                   13.341(6)
_cell_length_c                   27.271(13)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      3.08
_cell_volume                     7480(6)
_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 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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1288
_diffrn_reflns_av_sigmaI/netI    0.2089
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18755
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        'variation 0.2'
_diffrn_standards_interval_time  330
_diffrn_standards_number         57
_exptl_absorpt_coefficient_mu    7.540
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.164
_refine_diff_density_min         -1.252
_refine_ls_extinction_expression not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0126P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                3177
_reflns_number_total             6557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1705.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      'C 2/c'
_cod_database_code               2013436
_cod_database_fobs_code          2013436