#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/55/2235566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2235566
loop_
_publ_author_name
'Johnston, Dean H.'
'Miller, Nathanael A.'
'Tackett, Cory B.'
_publ_section_title
;
 cis-Diamminedichloridoplatinum(II)
 N,N-dimethylformamide monosolvate
;
_journal_coeditor_code           PK2417
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m863
_journal_page_last               m864
_journal_paper_doi               10.1107/S1600536812024014
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pt Cl2 (N H3)2], C3 H7 N O'
_chemical_formula_moiety         'Cl2 H6 N2 Pt, C3 H7 N O'
_chemical_formula_sum            'C3 H13 Cl2 N3 O Pt'
_chemical_formula_weight         373.15
_chemical_name_common            cis-platin
_chemical_name_systematic
;
cis-Diamminedichloridoplatinum(II) N,N-dimethylformamide
monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2011.4-1'
_cell_angle_alpha                105.285(4)
_cell_angle_beta                 96.061(4)
_cell_angle_gamma                97.809(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2344(9)
_cell_length_b                   6.8196(11)
_cell_length_c                   11.5833(18)
_cell_measurement_reflns_used    1090
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      3.34
_cell_volume                     465.47(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 and GIS (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae et al., 2008) and
POV-Ray (Cason,
2004)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and OLEX2 (Dolomanov et al.,
2009)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7440
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    15.593
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2009)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    2.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.444
_refine_diff_density_min         -2.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0279
_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/[σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1484
_reflns_number_total             1620
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2417.cif
_cod_data_source_block           I
_cod_database_code               2235566
_cod_database_fobs_code          2235566
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Pt Pt1 0.55286(4) 0.74780(4) 0.49265(2) 0.01388(13) Uani d . 1 1
Cl Cl1 0.6813(3) 0.6374(3) 0.31075(18) 0.0250(4) Uani d . 1 1
Cl Cl2 0.8971(3) 0.7991(3) 0.60324(18) 0.0244(4) Uani d . 1 1
N N1 0.4361(11) 0.8403(11) 0.6522(6) 0.0211(15) Uani d . 1 1
H H1D 0.5443 0.9266 0.7089 0.025 Uiso calc R 1 1
H H1E 0.3894 0.7281 0.6772 0.025 Uiso calc R 1 1
H H1F 0.3222 0.9076 0.6419 0.025 Uiso calc R 1 1
N N2 0.2485(11) 0.6999(11) 0.3960(6) 0.0236(15) Uani d . 1 1
H H2D 0.1706 0.7943 0.4345 0.028 Uiso calc R 1 1
H H2E 0.1786 0.5706 0.3897 0.028 Uiso calc R 1 1
H H2F 0.2604 0.7135 0.3208 0.028 Uiso calc R 1 1
O O1 1.2567(10) 0.8302(10) 1.1506(5) 0.0335(15) Uani d . 1 1
N N3 0.9601(11) 0.7534(9) 1.0048(6) 0.0254(17) Uani d . 1 1
C C1 0.7242(15) 0.7227(15) 0.9760(9) 0.041(2) Uani d . 1 1
H H1A 0.6598 0.7511 1.0510 0.061 Uiso calc R 1 1
H H1B 0.6694 0.5797 0.9279 0.061 Uiso calc R 1 1
H H1C 0.6836 0.8165 0.9294 0.061 Uiso calc R 1 1
C C2 1.0852(17) 0.7125(15) 0.9063(8) 0.037(2) Uani d . 1 1
H H2A 1.2411 0.7612 0.9374 0.055 Uiso calc R 1 1
H H2B 1.0389 0.7845 0.8476 0.055 Uiso calc R 1 1
H H2C 1.0608 0.5637 0.8667 0.055 Uiso calc R 1 1
C C3 1.0583(16) 0.8090(13) 1.1198(7) 0.027(2) Uani d . 1 1
H H3 0.9686 0.8339 1.1818 0.032 Uiso calc R 1 1
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'
O O 0.0106 0.0060 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Pt1 N2 91.8(3)
N1 Pt1 Cl1 178.99(19)
N2 Pt1 Cl1 87.6(2)
N1 Pt1 Cl2 87.9(2)
N2 Pt1 Cl2 179.34(18)
Cl1 Pt1 Cl2 92.63(7)
Pt1 N1 H1D 109.5
Pt1 N1 H1E 109.5
H1D N1 H1E 109.5
Pt1 N1 H1F 109.5
H1D N1 H1F 109.5
H1E N1 H1F 109.5
Pt1 N2 H2D 109.5
Pt1 N2 H2E 109.5
H2D N2 H2E 109.5
Pt1 N2 H2F 109.5
H2D N2 H2F 109.5
H2E N2 H2F 109.5
C3 N3 C2 120.9(8)
C3 N3 C1 120.9(8)
C2 N3 C1 118.1(8)
N3 C1 H1A 109.5
N3 C1 H1B 109.5
H1A C1 H1B 109.5
N3 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
N3 C2 H2A 109.5
N3 C2 H2B 109.5
H2A C2 H2B 109.5
N3 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
O1 C3 N3 124.3(8)
O1 C3 H3 117.8
N3 C3 H3 117.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 N1 2.034(6)
Pt1 N2 2.037(6)
Pt1 Cl1 2.3088(19)
Pt1 Cl2 2.313(2)
N1 H1D 0.9100
N1 H1E 0.9100
N1 H1F 0.9100
N2 H2D 0.9100
N2 H2E 0.9100
N2 H2F 0.9100
O1 C3 1.229(11)
N3 C3 1.339(10)
N3 C2 1.437(11)
N3 C1 1.447(11)
C1 H1A 0.9800
C1 H1B 0.9800
C1 H1C 0.9800
C2 H2A 0.9800
C2 H2B 0.9800
C2 H2C 0.9800
C3 H3 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1E Cl1 2_666 0.91 2.51 3.389(7) 161.3
N2 H2E Cl2 2_666 0.91 2.53 3.403(7) 162.2
N1 H1D O1 2_777 0.91 2.13 3.023(9) 167.3
N2 H2F O1 1_454 0.91 2.31 3.198(9) 164.5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C2 N3 C3 O1 0.3(12)
C1 N3 C3 O1 177.2(8)
