#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/38/2213870.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_2213870
loop_
_publ_author_name
'Sergei D. Kirik'
'Aleksandr K. Starkov'
_publ_contact_author_address
;
  Institute of Chem. & Chem. Tech.,
  660049 Krasnoyarsk,
  Russian Federation
;
_publ_contact_author_email       kirik@icct.ru
_publ_contact_author_fax         '+7 (3912) 238658'
_publ_contact_author_name        ' Dr Sergei Kirik  '
_publ_contact_author_phone       '+7 (3912) 495663'
_publ_section_title
;
 Powder study of
 trans-tetrachloridobis(isopropylamine)platinum(IV)
;
_journal_coeditor_code           LH2358
_journal_date_accepted           2007-05-16
_journal_date_recd_electronic    2007-03-30
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1705
_journal_page_last               m1706
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807024233
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     Pt(NH2C3H7)2Cl4
_chemical_formula_iupac          '[Pt Cl4 (C3 H9 N)2]'
_chemical_formula_moiety         'C6 H18 Cl4 N2 Pt'
_chemical_formula_structural     trans-Pt(NH2C3H7)2Cl4
_chemical_formula_sum            'C6 H18 Cl4 N2 Pt'
_chemical_formula_weight         455.11
_chemical_name_common
'trans-bis(isopropylamine) tetrachloro platimun(IV)'
_chemical_name_systematic
trans-tetrachloridobis(isopropylamine)platinum(IV)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 93.8680(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   8.88860(10)
_cell_length_b                   8.9464(2)
_cell_length_c                   8.3255(2)
_cell_measurement_temperature    293
_cell_volume                     660.54(2)
_computing_cell_refinement       'POWDER (Kirik et al.,  1979)'
_computing_data_collection       'DRON-4 (refernce?)'
_computing_molecular_graphics    'XP (Siemens, 1989) and PLATON (Spek, 2003)'
_computing_structure_refinement  'Modified DBWM'
_computing_structure_solution    'Modified DBWM (Wiles & Young, 1981)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'DRON-4 powder diffractometer'
_diffrn_measurement_method       'θ/2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            692
_diffrn_reflns_theta_max         45.
_diffrn_reflns_theta_min         2.5
_exptl_absorpt_coefficient_mu    27.026
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_F_000             428.0
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_number_total             533
_cod_data_source_file            lh2358.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213870
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+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_thermal_displace_type
_atom_site_occupancy
Pt Pt 0.0000 0.0000 0.0000 0.0121 Uiso 1.00
Cl Cl1 0.2013(5) 0.0270(12) 0.1921(6) 0.0151 Uiso 1.00
Cl Cl2 0.0140(12) -0.2571(6) 0.0170(12) 0.0153 Uiso 1.00
C C1 0.2950(10) -0.0360(10) -0.1890(10) 0.0256 Uiso 1.00
H H1A 0.3287(10) -0.1102(10) -0.1115(10) 0.1520 Uiso 1.00
C C2 0.3450(10) -0.0720(10) -0.3560(10) 0.0393 Uiso 1.00
H H2A 0.3072(10) -0.1685(10) -0.3890(10) 0.1520 Uiso 1.00
H H2B 0.3062(10) 0.0023(10) -0.4310(10) 0.1520 Uiso 1.00
H H2C 0.4531(10) -0.0725(10) -0.3533(10) 0.1520 Uiso 1.00
C C3 0.3600(9) 0.1200(9) -0.1450(9) 0.0316 Uiso 1.00
H H3A 0.4681(9) 0.1152(9) -0.1367(9) 0.152 Uiso 1.00
H H3B 0.3274(9) 0.1904(9) -0.2271(9) 0.152 Uiso 1.00
H H3C 0.3249(9) 0.1513(9) -0.0438(9) 0.152 Uiso 1.00
N N 0.1240(10) -0.0200(10) -0.2000(10) 0.0251 Uiso 1.00
H H4A 0.1007(10) 0.0660(10) -0.2660(10) 0.1520 Uiso 1.00
H H4B 0.0845(10) -0.1050(10) -0.2591(10) 0.1520 Uiso 1.00
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
PT PT -5.581 6.221 'Cromer(1971) Int. Tables Vol. IV'
N N .029 .018 'Cromer(1971) Int. Tables Vol. IV'
H H .0000 .0000 'Cromer(1971) Int. Tables Vol. IV'
C C 0.017 0.009 'Cromer(1971) Int. Tables Vol. IV'
CL CL 0.319 0.557 'Cromer(1971) Int. Tables Vol. IV'
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
Cl1 Pt Cl2 91.5(4) yes
Cl1 Pt N 97.7(3) yes
Cl2 Pt N 86.2(3) yes
C2 C1 C3 106.3(6) yes
Pt N C1 123.0(6) yes
N C1 C2 108.5(7) yes
N C1 C3 106.6(7) yes
Pt N H4A 106.3(6) no
Pt N H4B 106.3(6) no
N C1 H1A 111.8(8) no
C1 C2 H2A 109.5(8) no
C1 C2 H2B 109.5(8) no
C1 C2 H2C 109.5(8) no
C1 C3 H3A 109.5(7) no
C1 C3 H3B 109.5(7) no
C1 C3 H3C 109.5(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt N . 2.066(9) yes
Pt Cl1 . 2.331(5) yes
Pt Cl2 . 2.307(5) yes
C1 C3 . 1.545(12) n
C1 C2 . 1.522(12) n
C1 N . 1.523(13) n
Pt Pt 2_555 6.11050(10) yes
N H4A . 0.960(10) no
N H4B . 0.960(10) no
C3 H3A . 0.960(10) no
C3 H3B . 0.960(10) no
C3 H3C . 0.960(10) no
C2 H2A . 0.960(10) no
C2 H2B . 0.960(10) no
C2 H2C . 0.960(10) no
C1 H1A . 0.960(10) no
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
_geom_hbond_publ_flag
N H4A Cl2 2_554 0.960(12) 2.761(12) 3.683(12) 161.3(9) y
N H4B Cl2 4_544 0.959(12) 2.287(12) 3.190(12) 156.4(9) y
