#------------------------------------------------------------------------------
#$Date: 2021-10-24 20:53:08 +0300 (Sun, 24 Oct 2021) $
#$Revision: 270074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/37/4323728.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_4323728
loop_
_publ_author_name
'Leonardo Cerasino'
'Kevin M. Williams'
'Francesco P. Intini'
'Renzo Cini'
'Luigi G. Marzilli'
'Giovanni Natile'
_publ_section_title
;
 Factors Influencing the Configuration and Conformation of Diamine Chelate
 Rings in Platinum(II) Compounds: 2,4-Bis(methylamino)pentane Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6070
_journal_page_last               6079
_journal_paper_doi               10.1021/ic970704i
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C7 H18 Cl2 N2 Pt'
_chemical_formula_weight         396.2
_chemical_name_systematic
;
bis(N,N'-Dimethyl-2,4-diaminopentane)dichloroplatinum(II)
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9980(10)
_cell_length_b                   13.167(2)
_cell_length_c                   7.449
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      10
_cell_volume                     1176.8(2)
_computing_cell_refinement       XSCAN
_computing_data_collection       XSCAN
_computing_data_reduction        XSCAN
_computing_molecular_graphics    ZORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2164
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.334
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_obs          0.0266
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0626
_refine_ls_wR_factor_obs         0.0594
_reflns_number_observed          920
_reflns_number_total             1082
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970704i_1.cif
_cod_data_source_block           DCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-10-24
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            6
_cod_database_code               4323728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Pt 0.0273(2) 0.0215(2) 0.0317(2) 0.000 -0.00100(15) 0.000
Cl 0.0485(11) 0.0334(8) 0.0673(11) 0.0094(8) -0.0196(9) 0.0056(8)
N 0.030(3) 0.022(3) 0.044(3) 0.001(2) 0.000(2) -0.001(2)
C6 0.048(5) 0.048(5) 0.077(5) 0.016(5) 0.012(4) -0.015(4)
C2 0.043(4) 0.029(3) 0.052(4) -0.006(3) -0.013(3) -0.004(3)
C1 0.116(9) 0.046(5) 0.051(5) -0.006(4) 0.016(5) 0.008(5)
C3 0.042(7) 0.043(6) 0.072(8) 0.000 -0.024(6) 0.000
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.02144(3) 0.2500 -0.01322(4) 0.02681(13) Uani 1 d S .
Cl Cl -0.08964(14) 0.37853(13) -0.1269(2) 0.0497(5) Uani 1 d . .
N N 0.1205(4) 0.3640(4) 0.0875(7) 0.0322(12) Uani 1 d . .
H1N H 0.0739(50) 0.4170(46) 0.0883(82) 0.034(17) Uiso 1 d . .
C6 C 0.2153(7) 0.3886(7) -0.0366(13) 0.057(2) Uani 1 d . .
H6A H 0.2670(75) 0.4635(74) 0.0247(93) 0.080 Uiso 1 d . .
H6B H 0.2638(76) 0.3412(74) -0.0329(109) 0.080 Uiso 1 d . .
H6C H 0.1864(66) 0.4188(62) -0.1511(107) 0.080 Uiso 1 d . .
C2 C 0.1552(6) 0.3508(5) 0.2763(9) 0.041(2) Uani 1 d . .
H2 H 0.2178(55) 0.4026(61) 0.2966(88) 0.060 Uiso 1 d . .
C1 C 0.0565(10) 0.3729(7) 0.3957(12) 0.071(3) Uani 1 d . .
H1A H -0.0043(64) 0.3325(66) 0.3581(115) 0.080 Uiso 1 d . .
H1B H 0.0752(88) 0.3618(73) 0.5034(99) 0.080 Uiso 1 d . .
H1C H 0.0290(64) 0.4526(80) 0.3822(114) 0.080 Uiso 1 d . .
C3 C 0.2147(9) 0.2500 0.3093(17) 0.052(3) Uani 1 d S .
H3A H 0.2518(96) 0.2500 0.4120(170) 0.070 Uiso 1 d S .
H3B H 0.2706(90) 0.2500 0.2314(149) 0.070 Uiso 1 d S .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Pt N 93.8(3) . 7_565 ?
N Pt Cl 179.84(14) . 7_565 ?
N Pt Cl 86.1(2) 7_565 7_565 ?
N Pt Cl 86.1(2) . . ?
N Pt Cl 179.84(15) 7_565 . ?
Cl Pt Cl 93.98(9) 7_565 . ?
C2 N C6 113.5(6) . . ?
C2 N Pt 115.1(4) . . ?
C6 N Pt 111.7(5) . . ?
N C2 C1 108.5(6) . . ?
N C2 C3 112.8(6) . . ?
C1 C2 C3 116.1(8) . . ?
C2 C3 C2 120.8(8) 7_565 . ?
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 N 2.057(5) . ?
Pt N 2.057(5) 7_565 ?
Pt Cl 2.314(2) 7_565 ?
Pt Cl 2.314(2) . ?
N C2 1.477(8) . ?
N C6 1.501(9) . ?
C2 C1 1.510(11) . ?
C2 C3 1.527(7) . ?
C3 C2 1.527(7) 7_565 ?
