#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332353
loop_
_publ_author_name
'Battle, Andrew R.'
'Choi, Robin'
'Hibbs, David E.'
'Hambley, Trevor W.'
_publ_section_title
;
 Platinum(IV) Analogues of AMD473 (cis-[PtCl2(NH3)(2-picoline)]): 
 Preparative, Structural, and Electrochemical Studies
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6317
_journal_page_last               6322
_journal_paper_doi               10.1021/ic060273g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C6 H11 Cl5 N2 Pt'
_chemical_formula_weight         479.06
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             19101-04-05
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.870(2)
_cell_length_b                   8.009(2)
_cell_length_c                   23.731(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1305.7(6)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04667
_diffrn_reflns_av_sigmaI/netI    0.120
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10643
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.502
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             888.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         3.48
_refine_diff_density_min         -2.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.229
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0568
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                1361
_reflns_number_total             1860
_reflns_threshold_expression     I>2.50σ(I)
_cod_data_source_file            ic060273gsup2.cif
_cod_data_source_block           rsc2_in_Pnma
_cod_depositor_comments
;
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_cell_volume        1305.8(5)
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_original_formula_sum        'C6 H11 Cl5 N2 Pt '
_cod_database_code               4332353
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2+x,1/2-y,1/2-z
'   -x,1/2+y,   -z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
1/2-x,1/2+y,1/2+z
'   +x,1/2-y,   +z'
'1/2+x,   +y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
Pt(1) 0.47246(7) 0.2500 0.40364(2) 0.0312(1) 0.500 ST Uani d
Cl(1) 0.4787(5) -0.0385(3) 0.4057(1) 0.0614(8) 1.000 . Uani d
Cl(2) 0.2771(5) 0.2500 0.3245(1) 0.0476(9) 0.500 ST Uani d
Cl(3) 0.7440(5) 0.2500 0.3467(2) 0.055(1) 0.500 ST Uani d
Cl(4) 0.2058(6) 0.2500 0.4627(2) 0.084(2) 0.500 ST Uani d
N(1) 1.008(1) 0.606(1) 0.3113(5) 0.058(3) 0.97(3) . Uani d
N(2) 0.653(2) 0.2500 0.4727(5) 0.052(4) 0.500 ST Uani d
C(1) 1.003(2) 0.7500 0.3435(7) 0.049(4) 0.500 ST Uani d
C(2) 1.019(2) 0.7500 0.2273(7) 0.073(6) 0.500 ST Uani d
C(3) 1.017(2) 0.604(2) 0.2573(7) 0.069(4) 1.000 . Uani d
C(4) 0.989(3) 0.7500 0.4056(7) 0.11(1) 0.500 ST Uani d
H(1) 1.0084 0.5015 0.3308 0.070 1.000 . Uiso c
H(2) 0.6824 0.1382 0.4836 0.053 0.500 . Uiso d
H(3) 0.7723 0.3059 0.4638 0.053 0.500 . Uiso d
H(4) 0.5926 0.3059 0.5033 0.053 0.500 . Uiso d
H(5) 1.0221 0.7500 0.1879 0.095 0.500 S Uiso d
H(6) 1.0205 0.4962 0.2390 0.074 1.000 . Uiso c
H(7) 1.1023 0.8059 0.4192 0.132 0.500 . Uiso d
H(8) 0.8767 0.8059 0.4159 0.132 0.500 . Uiso d
H(9) 0.9895 0.6382 0.4175 0.132 0.500 . Uiso d
Cl(1*) 0.4787(5) 0.5385(3) 0.4057(1) 0.0614(8) 1.000 . Uani d
N(1*) 1.008(1) 0.894(1) 0.3113(5) 0.058(3) 0.97(3) . Uani d
C(3*) 1.017(2) 0.896(2) 0.2573(7) 0.069(4) 1.000 . Uani d
H(1*) 1.0084 0.9985 0.3308 0.070 1.000 . Uiso c
H(6*) 1.0205 1.0038 0.2390 0.074 1.000 . Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 24 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 40 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 8 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 16 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt 0 4 -2.352 8.388
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 8 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Pt(1) Cl(1) 176.8(1) . 7 yes
Cl(1) Pt(1) Cl(2) 91.61(7) . . yes
Cl(1) Pt(1) Cl(3) 89.86(8) . . yes
Cl(1) Pt(1) Cl(4) 90.10(8) . . yes
Cl(1) Pt(1) N(2) 88.39(7) . . yes
Cl(1) Pt(1) Cl(2) 91.61(7) 7 . yes
Cl(1) Pt(1) Cl(3) 89.86(8) 7 . yes
Cl(1) Pt(1) Cl(4) 90.10(8) 7 . yes
Cl(1) Pt(1) N(2) 88.39(7) 7 . yes
Cl(2) Pt(1) Cl(3) 89.6(1) . . yes
Cl(2) Pt(1) Cl(4) 91.9(2) . . yes
Cl(2) Pt(1) N(2) 178.4(4) . . yes
Cl(3) Pt(1) Cl(4) 178.5(2) . . yes
Cl(3) Pt(1) N(2) 88.8(4) . . yes
Cl(4) Pt(1) N(2) 89.7(4) . . yes
C(1) N(1) C(3) 125(1) . . yes
C(1) N(1) H(1) 117.6 . . no
C(3) N(1) H(1) 117.8 . . no
Pt(1) N(2) H(2) 110.0 . . no
Pt(1) N(2) H(2) 110.0 . 7 no
Pt(1) N(2) H(3) 109.8 . . no
Pt(1) N(2) H(3) 109.8 . 7 no
Pt(1) N(2) H(4) 110.1 . . no
Pt(1) N(2) H(4) 110.1 . 7 no
H(2) N(2) H(2) 140.1 . 7 no
H(2) N(2) H(3) 108.7 . . no
H(2) N(2) H(3) 56.0 . 7 no
H(2) N(2) H(4) 109.2 . . no
H(2) N(2) H(4) 56.2 . 7 no
H(2) N(2) H(3) 56.0 7 . no
H(2) N(2) H(3) 108.7 7 7 no
H(2) N(2) H(4) 56.2 7 . no
H(2) N(2) H(4) 109.2 7 7 no
H(3) N(2) H(3) 55.9 . 7 no
H(3) N(2) H(4) 109.0 . . no
H(3) N(2) H(4) 140.1 . 7 no
H(3) N(2) H(4) 140.1 7 . no
H(3) N(2) H(4) 109.0 7 7 no
H(4) N(2) H(4) 56.3 . 7 no
N(1) C(1) N(1) 113(2) . 7_565 yes
N(1) C(1) C(4) 123.6(7) . . yes
N(1) C(1) C(4) 123.6(7) 7_565 . yes
C(3) C(2) C(3) 117(2) . 7_565 yes
C(3) C(2) H(5) 121.3 . . no
C(3) C(2) H(5) 121.3 7_565 . no
N(1) C(3) C(2) 120(1) . . yes
N(1) C(3) H(6) 117.9 . . no
C(2) C(3) H(6) 121.8 . . no
C(1) C(4) H(7) 106.6 . . no
C(1) C(4) H(7) 106.6 . 7_565 no
C(1) C(4) H(8) 108.5 . . no
C(1) C(4) H(8) 108.5 . 7_565 no
C(1) C(4) H(9) 107.5 . . no
C(1) C(4) H(9) 107.5 . 7_565 no
H(7) C(4) H(7) 56.1 . 7_565 no
H(7) C(4) H(8) 111.3 . . no
H(7) C(4) H(8) 144.9 . 7_565 no
H(7) C(4) H(9) 110.1 . . no
H(7) C(4) H(9) 56.5 . 7_565 no
H(7) C(4) H(8) 144.9 7_565 . no
H(7) C(4) H(8) 111.3 7_565 7_565 no
H(7) C(4) H(9) 56.5 7_565 . no
H(7) C(4) H(9) 110.1 7_565 7_565 no
H(8) C(4) H(8) 57.9 . 7_565 no
H(8) C(4) H(9) 112.6 . . no
H(8) C(4) H(9) 57.4 . 7_565 no
H(8) C(4) H(9) 57.4 7_565 . no
H(8) C(4) H(9) 112.6 7_565 7_565 no
H(9) C(4) H(9) 144.9 . 7_565 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt(1) Cl(1) 2.311(3) . yes
Pt(1) Cl(1) 2.311(3) 7 yes
Pt(1) Cl(2) 2.308(3) . yes
Pt(1) Cl(3) 2.304(3) . yes
Pt(1) Cl(4) 2.307(4) . yes
Pt(1) N(2) 2.06(1) . yes
N(1) C(1) 1.38(1) . yes
N(1) C(3) 1.28(2) . yes
N(1) H(1) 0.96 . no
N(2) H(2) 0.95 . no
N(2) H(2) 0.95 7 no
N(2) H(3) 0.96 . no
N(2) H(3) 0.96 7 no
N(2) H(4) 0.95 . no
N(2) H(4) 0.95 7 no
C(1) C(4) 1.48(2) . yes
C(2) C(3) 1.37(2) . yes
C(2) C(3) 1.37(2) 7_565 yes
C(2) H(5) 0.94 . no
C(3) H(6) 0.96 . no
C(4) H(7) 0.95 . no
C(4) H(7) 0.95 7_565 no
C(4) H(8) 0.93 . no
C(4) H(8) 0.93 7_565 no
C(4) H(9) 0.94 . no
C(4) H(9) 0.94 7_565 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) Cl(1) 3.389(5) 7_545 no
Cl(1) N(2) 3.47(1) 3_646 no
Cl(1) C(2) 3.59(1) 2_455 no
Cl(2) N(1) 3.42(1) 1_455 no
Cl(2) N(1) 3.42(1) 7_455 no
Cl(3) N(1) 3.48(1) . no
Cl(3) N(1) 3.48(1) 7 no
Cl(4) C(4) 3.40(2) 3_646 no
C(2) C(2) 3.60(1) 2_565 no
C(2) C(2) 3.60(1) 2_465 no
C(3) C(3) 3.453(3) 8 no
C(3) C(3) 3.453(3) 8_455 no
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N(1) C(1) N(1) C(3) . 7_565 7_565 -1(2) no
N(1) C(3) C(2) C(3) . . 7_565 1(3) no
C(1) N(1) C(3) C(2) . . . -1(2) no
C(1) N(1) C(3) C(2) 7_565 7_565 . 1(2) no
C(3) N(1) C(1) C(4) . . . 179(1) no
