#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/00/4320008.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_4320008
loop_
_publ_author_name
'Aibing Xia'
'Paul R. Sharp'
_publ_contact_author
;
  Paul R. Sharp
  Department of Chemistry
  University of Missouri
  Columbia, MO  65211
;
_publ_contact_author_email       SharpP@missouri.edu
_publ_contact_author_fax         573-882-2754
_publ_contact_author_phone       573-882-7715
_publ_section_title
;
 Platinum(II) Hydrazido Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4016
_journal_page_last               4021
_journal_paper_doi               10.1021/ic001432d
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C4 H12 Cl2 N2'
_chemical_formula_weight         159.06
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2030(5)
_cell_length_b                   10.2329(8)
_cell_length_c                   12.2885(9)
_cell_measurement_temperature    173(2)
_cell_volume                     780.01(10)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
  ORTEP (Johnson, 1976), ORTEP 3 for Windows
  L. J. Farrugia, 1997'
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement
;
  SHELXL-97 (Sheldrick, 1997), L. J. Barbour, X-Seed - Graphical Interface to
  SHELX-97 and POV-Ray, 1999
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4751
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.743
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0741P)²+0.1564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                1403
_reflns_number_total             1652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001432d_1.cif
_cod_data_source_block           '[Me2N(CHCHCl)NH2](Cl)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4320008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.07304(14) 0.00340(8) 0.39487(6) 0.0270(2) Uani 1 1 d . . .
Cl1 Cl -0.06779(19) -0.17142(10) 0.67505(10) 0.0446(3) Uani 1 1 d . . .
N1 N -0.4409(5) 0.0675(3) 0.5870(2) 0.0218(6) Uani 1 1 d . . .
N2 N -0.2501(6) 0.1258(4) 0.6413(3) 0.0448(10) Uani 1 1 d . . .
C3 C -0.4248(6) 0.0952(3) 0.4710(2) 0.0157(6) Uani 1 1 d . . .
H3A H -0.4477 0.1888 0.4585 0.023 Uiso 1 1 calc R . .
H3B H -0.5347 0.0451 0.4317 0.023 Uiso 1 1 calc R . .
H3C H -0.2814 0.0704 0.4448 0.023 Uiso 1 1 calc R . .
C1 C -0.4685(6) -0.0774(3) 0.6113(3) 0.0247(8) Uani 1 1 d . . .
H1A H -0.4916 -0.0878 0.6906 0.030 Uiso 1 1 calc R . .
H1B H -0.6005 -0.1084 0.5741 0.030 Uiso 1 1 calc R . .
C4 C -0.6399(7) 0.1379(4) 0.6275(3) 0.0310(9) Uani 1 1 d . . .
H4A H -0.6217 0.2323 0.6175 0.047 Uiso 1 1 calc R . .
H4B H -0.6610 0.1189 0.7049 0.047 Uiso 1 1 calc R . .
H4C H -0.7660 0.1082 0.5863 0.047 Uiso 1 1 calc R . .
C2 C -0.2839(7) -0.1637(4) 0.5779(3) 0.0319(9) Uani 1 1 d . . .
H2A H -0.2256 -0.1315 0.5079 0.038 Uiso 1 1 calc R . .
H2B H -0.3394 -0.2532 0.5657 0.038 Uiso 1 1 calc R . .
H2N H -0.092(9) 0.069(5) 0.611(4) 0.062(15) Uiso 1 1 d . . .
H1N H -0.250(7) 0.232(5) 0.614(3) 0.039(12) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl2 0.0280(4) 0.0288(4) 0.0242(4) -0.0013(4) 0.0011(4) 0.0004(5)
Cl1 0.0325(5) 0.0469(6) 0.0543(7) 0.0187(5) 0.0009(6) 0.0100(5)
N1 0.0205(14) 0.0228(14) 0.0220(15) 0.0001(10) -0.0004(14) 0.0026(14)
N2 0.037(2) 0.036(2) 0.061(3) -0.0040(18) -0.008(2) -0.0085(16)
C3 0.0162(13) 0.0188(14) 0.0120(13) 0.0047(11) 0.0012(14) 0.0011(15)
C1 0.0222(19) 0.0243(17) 0.0276(18) 0.0032(14) -0.0002(15) -0.0054(15)
C4 0.024(2) 0.039(2) 0.030(2) -0.0029(16) 0.0038(15) 0.0079(15)
C2 0.042(2) 0.0226(18) 0.031(2) 0.0002(15) 0.0046(18) 0.0008(17)
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'
N N 0.0061 0.0033 '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'
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
C3 N1 N2 107.9(3) . . ?
C3 N1 C4 106.6(3) . . ?
N2 N1 C4 108.1(3) . . ?
C3 N1 C1 112.9(3) . . ?
N2 N1 C1 113.1(3) . . ?
C4 N1 C1 107.9(3) . . ?
C2 C1 N1 115.6(3) . . ?
C1 C2 Cl1 114.4(3) . . ?
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
Cl1 C2 1.796(4) . ?
N1 C3 1.456(4) . ?
N1 N2 1.484(5) . ?
N1 C4 1.514(5) . ?
N1 C1 1.522(4) . ?
C1 C2 1.503(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23884
