#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337861.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337861
loop_
_publ_author_name
'Cui, Huiling'
'Goddard, Richard'
'Pörschke, Klaus-Richard'
'Hamacher, Alexandra'
'Kassack, Matthias U.'
_publ_section_title
;
 Bispidine Analogues of Cisplatin, Carboplatin, and Oxaliplatin.
 Synthesis, Structures, and Cytotoxicity.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3371
_journal_paper_doi               10.1021/ic402737f
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        N-methyl-formamide
_chemical_formula_moiety         'C7 H14 Cl2 N2 Pt'
_chemical_formula_sum            'C7 H14 Cl2 N2 Pt'
_chemical_formula_weight         392.19
_chemical_name_systematic
;
 N,N'-3,7-diazabicyclo[3.3.1]nonane-dichloro-platinum(ii)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_block_code                CUI-CA-162-01
_audit_creation_date             2012-02-07
_cell_angle_alpha                90.00
_cell_angle_beta                 91.753(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7990(12)
_cell_length_b                   7.0659(8)
_cell_length_c                   12.1075(5)
_cell_measurement_reflns_used    47249
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.9992
_cell_measurement_theta_min      2.8724
_cell_volume                     1008.94(16)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43573
_diffrn_reflns_theta_full        39.20
_diffrn_reflns_theta_max         39.20
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    14.385
_exptl_absorpt_correction_T_max  0.33553
_exptl_absorpt_correction_T_min  0.08874
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.201
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         5926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0092P)²+1.7995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                5395
_reflns_number_total             5926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402737f_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 4337861--4337865.cif.'
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4337861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.04785(14) 0.1759(2) 0.72636(13) 0.0131(2) Uani 1 1 d .
H1A H 0.9922 0.0817 0.7035 0.016 Uiso 1 1 calc R
H1B H 1.1225 0.1199 0.7209 0.016 Uiso 1 1 calc R
C2 C 1.03823(15) 0.3475(2) 0.64942(14) 0.0140(3) Uani 1 1 d .
H2A H 1.0543 0.3057 0.5743 0.017 Uiso 1 1 calc R
C3 C 0.92068(15) 0.4392(2) 0.64730(13) 0.0146(3) Uani 1 1 d .
H3A H 0.9179 0.5390 0.5923 0.018 Uiso 1 1 calc R
H3B H 0.8641 0.3452 0.6262 0.018 Uiso 1 1 calc R
C4 C 0.98400(15) 0.6532(2) 0.79912(15) 0.0141(3) Uani 1 1 d .
H4A H 0.9665 0.6964 0.8727 0.017 Uiso 1 1 calc R
H4B H 0.9860 0.7629 0.7511 0.017 Uiso 1 1 calc R
C5 C 1.10008(14) 0.5572(2) 0.80243(14) 0.0141(3) Uani 1 1 d .
H5A H 1.1569 0.6503 0.8271 0.017 Uiso 1 1 calc R
C6 C 1.10880(14) 0.3850(2) 0.87946(14) 0.0133(2) Uani 1 1 d .
H6A H 1.1858 0.3369 0.8804 0.016 Uiso 1 1 calc R
H6B H 1.0918 0.4237 0.9540 0.016 Uiso 1 1 calc R
C7 C 1.12770(16) 0.4941(2) 0.68491(15) 0.0161(3) Uani 1 1 d .
H7A H 1.1252 0.6015 0.6350 0.019 Uiso 1 1 calc R
H7B H 1.2029 0.4388 0.6840 0.019 Uiso 1 1 calc R
Cl1 Cl 0.84097(3) 0.05597(6) 0.98663(3) 0.01464(6) Uani 1 1 d .
Cl2 Cl 0.68641(3) 0.42559(6) 0.90115(4) 0.01551(6) Uani 1 1 d .
N1 N 1.02910(12) 0.23138(19) 0.84337(12) 0.0110(2) Uani 1 1 d .
H1 H 1.043(2) 0.136(4) 0.887(2) 0.011(6) Uiso 1 1 d .
N2 N 0.89324(12) 0.52043(19) 0.75806(12) 0.0122(2) Uani 1 1 d .
H2 H 0.833(2) 0.583(4) 0.749(2) 0.021(7) Uiso 1 1 d .
Pt1 Pt 0.865528(5) 0.309954(8) 0.869099(5) 0.00903(1) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.0400
-1.00 0.00 1.00 0.0400
-1.00 1.00 -1.00 0.0800
1.00 -1.00 1.00 0.0800
1.00 1.00 1.00 0.1000
-1.00 -1.00 -1.00 0.1000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 111.03(13) y
C3 C2 C7 109.58(14) y
C3 C2 C1 113.30(14) y
C7 C2 C1 109.11(14) y
N2 C3 C2 111.50(13) y
N2 C4 C5 111.22(13) y
C4 C5 C6 114.29(13) y
C4 C5 C7 108.67(14) y
C6 C5 C7 108.73(14) y
N1 C6 C5 111.63(13) y
C2 C7 C5 107.00(13) y
C6 N1 C1 111.00(13) y
C6 N1 Pt1 110.34(10) y
C1 N1 Pt1 112.62(10) y
C4 N2 C3 111.36(13) y
C4 N2 Pt1 111.46(10) y
C3 N2 Pt1 110.67(10) y
N2 Pt1 N1 85.77(6) y
N2 Pt1 Cl2 91.08(4) y
N1 Pt1 Cl2 174.93(4) y
N2 Pt1 Cl1 175.77(4) y
N1 Pt1 Cl1 91.13(4) y
Cl2 Pt1 Cl1 92.212(15) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 1.493(2) y
C1 C2 1.531(2) y
C2 C3 1.530(3) y
C2 C7 1.531(3) y
C3 N2 1.503(2) y
C4 N2 1.497(2) y
C4 C5 1.528(2) y
C5 C6 1.535(2) y
C5 C7 1.535(2) y
C6 N1 1.493(2) y
Cl1 Pt1 2.3140(4) y
Cl2 Pt1 2.3098(4) y
N1 Pt1 2.0413(14) y
N2 Pt1 2.0379(14) y
