A new [(1<i>R</i>,2<i>R</i>)-1,2-diaminocyclohexane]platinum(II) complex: formation by nitrate–acetonitrile ligand exchange
Pažout, Richard; Housková, Jitka; Dušek, Michal; Maixner, Jaroslav; Cibulková, Jana; Kačer, Petr; Acta Crystallographica Section C 66 (2010) m273–m275; doi:10.1107/S0108270110033135

data_2017832
_publ_section_title
;
 A new [(1<i>R</i>,2<i>R</i>)-1,2-diaminocyclohexane]platinum(II) complex:
 formation by nitrate--acetonitrile ligand exchange
;
_journal_coeditor_code           GG3238
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m273
_journal_page_last               m275
_journal_paper_doi               10.1107/S0108270110033135
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt (C2 H3 N)2 (C6 H14 N2)] (N O3)2 , H2 O'
_chemical_formula_moiety         'C10 H20 N4 Pt1 2+ , 2N O3 - , H2 O'
_chemical_formula_sum            'C10 H22 N6 O7 Pt'
_chemical_formula_weight         533.4
_chemical_name_systematic
;
<i>cis</i>-diacetonitrile[(1<i>R</i>,2<i>R</i>)-1,2-diaminocyclohexane-
\k^2^<i>N</i>,<i>N</i>']platinum(II) dinitrate monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.5495(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6799(3)
_cell_length_b                   12.0326(3)
_cell_length_c                   11.6791(2)
_cell_measurement_reflns_used    14954
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.2565
_cell_measurement_theta_min      2.8396
_cell_volume                     1776.29(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1999) and Mercury (Version 2.3; Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-cicle diffractometer'
_diffrn_measurement_device_type  'Oxford Xcalibur Atlas Gemini Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  unknown
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16828
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    7.943
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Oxford Diffraction, 2008; Clark & Reid, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.9939
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.4872
_exptl_crystal_size_mid          0.2037
_exptl_crystal_size_min          0.0953
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details 'Flack (1983), with 3554 Friedel pairs'
_refine_ls_abs_structure_Flack   0.027(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    129
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0121
_refine_ls_shift/su_max          0.0455
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0004I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0301
_reflns_number_gt                7374
_reflns_number_total             7866
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gg3238.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H22 N6 O7 Pt1'
_cod_database_code               2017832
_cod_database_fobs_code          2017832