#------------------------------------------------------------------------------
#$Date: 2022-06-28 03:21:47 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061622.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_7061622
loop_
_publ_author_name
'Rivera, Carolina'
'Bacilio-Beltrán, Héctor Alejandro'
'Puebla-Pérez, Ana Maria'
'Rangel-Salas, Irma Idalia'
'Alvarado--Rodríguez, José G'
'Flores-Moreno, Roberto'
'Velázquez- Juárez, Gilberto'
'Peregrina-Lucano, Alejandro Aarón'
'Becerra-Martinez, Elvia'
'Valdez-Ruvalcaba, Jaime'
'Rubio-Garcia, J. Emiliano'
'Cortes-Llamas, Sara Angelica'
_publ_section_title
;
 Cis and trans platinum(II) N-heterocyclic carbene isomers: synthesis,
 characterization and biological activity
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D2NJ02508F
_journal_year                    2022
_chemical_formula_moiety         'C10 H16 Cl2 N4 Pt'
_chemical_formula_sum            'C10 H16 Cl2 N4 Pt'
_chemical_formula_weight         458.26
_chemical_melting_point          573
_chemical_name_systematic
trans-bis(N,N'-dimethylimidazole)dichloroplatinum(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.895(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5840(2)
_cell_length_b                   8.8961(3)
_cell_length_c                   12.5131(4)
_cell_measurement_reflns_used    10799
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      29.4920
_cell_measurement_theta_min      3.8770
_cell_volume                     714.43(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   86.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -77.00  100.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454    0.0000  -90.0000 177

#__ type_ start__ end____ width___ exp.time_
  3 omega  -77.00  100.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454    0.0000  150.0000 177

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   31.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -70.00  -22.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  132.0000 -175.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   50.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610 -132.0000  115.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega  -73.00  -26.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  137.0000    1.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   31.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega    5.00   75.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454 -137.0000  -61.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   60.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0082749000
_diffrn_orient_matrix_UB_12      -0.0333636000
_diffrn_orient_matrix_UB_13      -0.0503350000
_diffrn_orient_matrix_UB_21      0.0608425000
_diffrn_orient_matrix_UB_22      -0.0589841000
_diffrn_orient_matrix_UB_23      0.0290920000
_diffrn_orient_matrix_UB_31      -0.0918815000
_diffrn_orient_matrix_UB_32      -0.0420361000
_diffrn_orient_matrix_UB_33      -0.0008701000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19681
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.174
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0185P)²+0.6911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1289
_reflns_number_total             1450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02508f3.cif
_cod_data_source_block           1b
_cod_database_code               7061622
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.150
_shelx_estimated_absorpt_t_min   0.106
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_shelx_res_file
;
TITL 21scl06_a.res in P2(1)/c
    21scl06.res
    created by SHELXL-2018/3 at 19:54:58 on 20-Jan-2022
REM Old TITL 21SCl06 in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.069, Rweak 0.003, Alpha 0.024, Orientation as input
REM Formula found by SHELXT: C8 N6 Cl2 Pt
CELL 0.71073 6.584 8.8961 12.5131 90 102.895 90
ZERR 2 0.0002 0.0003 0.0004 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N Pt
UNIT 20 32 4 8 2
EQIV $1 -1+X,0.5-Y,-0.5+Z
EQIV $2 1-X,0.5+Y,0.5-Z

L.S. 8
PLAN  1
SIZE 0.4 0.4 0.3
TEMP 22
HTAB C3 Cl1_$1
HTAB C4 Cl1_$2
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
SHEL 999 0.8
REM <olex2.extras>
REM <HklSrc "%.\\21SCl06.hkl">
REM </olex2.extras>

WGHT    0.018500    0.691100
FVAR       0.49837
PT1   5    0.500000    0.500000    0.500000    10.50000    0.02661    0.03131 =
         0.02232    0.00137    0.00148   -0.00393
CL1   3    0.591639    0.249921    0.528713    11.00000    0.05224    0.03630 =
         0.03847    0.00197   -0.00029    0.00366
N1    4    0.373074    0.488930    0.251821    11.00000    0.04226    0.04042 =
         0.02597   -0.00063    0.00111    0.00313
N2    4    0.145468    0.378284    0.321351    11.00000    0.03245    0.04248 =
         0.04027   -0.00542   -0.00288   -0.00487
C1    1    0.328776    0.450777    0.348907    11.00000    0.03579    0.02892 =
         0.02863    0.00050    0.00178    0.00072
C2    1    0.219517    0.437963    0.165660    11.00000    0.05533    0.05041 =
         0.02845   -0.00715   -0.00868    0.01174
AFIX  43
H2    2    0.216040    0.449489    0.091404    11.00000   -1.20000
AFIX   0
C3    1    0.077829    0.369423    0.208817    11.00000    0.04224    0.05218 =
         0.04904   -0.01523   -0.01495    0.00379
AFIX  43
H3    2   -0.044027    0.323987    0.170548    11.00000   -1.20000
AFIX   0
C4    1    0.558694    0.568852    0.239296    11.00000    0.05839    0.05841 =
         0.03623    0.00546    0.01437   -0.00899
AFIX 137
H4A   2    0.632636    0.605186    0.309463    11.00000   -1.50000
H4B   2    0.519349    0.652199    0.190318    11.00000   -1.50000
H4C   2    0.646796    0.502002    0.209826    11.00000   -1.50000
AFIX   0
C5    1    0.036592    0.316085    0.400501    11.00000    0.04324    0.07397 =
         0.07094    0.00343    0.00940   -0.02218
AFIX 137
H5A   2    0.127394    0.317029    0.472125    11.00000   -1.50000
H5B   2   -0.004688    0.214595    0.380439    11.00000   -1.50000
H5C   2   -0.084754    0.375601    0.401150    11.00000   -1.50000
AFIX   0
HKLF 4




REM  21scl06_a.res in P2(1)/c
REM wR2 = 0.0376, GooF = S = 1.107, Restrained GooF = 1.107 for all data
REM R1 = 0.0137 for 1289 Fo > 4sig(Fo) and 0.0162 for all 1450 data
REM 81 parameters refined using 0 restraints

END

WGHT      0.0185      0.6911

REM Highest difference peak  0.405,  deepest hole -0.808,  1-sigma level  0.090
Q1    1   0.5440  0.5139  0.4396  11.00000  0.05    0.41
;
_shelx_res_checksum              92341
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.500000 0.500000 0.02737(6) Uani 1 2 d S . P . .
Cl1 Cl 0.59164(12) 0.24992(8) 0.52871(6) 0.04396(17) Uani 1 1 d . . . . .
N1 N 0.3731(5) 0.4889(2) 0.2518(2) 0.0372(6) Uani 1 1 d . . . . .
N2 N 0.1455(4) 0.3783(3) 0.3214(2) 0.0401(6) Uani 1 1 d . . . . .
C1 C 0.3288(4) 0.4508(3) 0.3489(2) 0.0320(6) Uani 1 1 d . . . . .
C2 C 0.2195(5) 0.4380(4) 0.1657(3) 0.0476(8) Uani 1 1 d . . . . .
H2 H 0.216040 0.449489 0.091404 0.057 Uiso 1 1 calc R U . . .
C3 C 0.0778(5) 0.3694(4) 0.2088(3) 0.0518(9) Uani 1 1 d . . . . .
H3 H -0.044027 0.323987 0.170548 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5587(5) 0.5689(4) 0.2393(3) 0.0504(8) Uani 1 1 d . . . . .
H4A H 0.632636 0.605186 0.309463 0.076 Uiso 1 1 calc R U . . .
H4B H 0.519349 0.652199 0.190318 0.076 Uiso 1 1 calc R U . . .
H4C H 0.646796 0.502002 0.209826 0.076 Uiso 1 1 calc R U . . .
C5 C 0.0366(5) 0.3161(5) 0.4005(3) 0.0632(10) Uani 1 1 d . . . . .
H5A H 0.127394 0.317029 0.472125 0.095 Uiso 1 1 calc R U . . .
H5B H -0.004688 0.214595 0.380439 0.095 Uiso 1 1 calc R U . . .
H5C H -0.084754 0.375601 0.401150 0.095 Uiso 1 1 calc R U . . .
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
Pt1 0.02661(9) 0.03131(10) 0.02232(9) 0.00137(5) 0.00148(6) -0.00393(5)
Cl1 0.0522(4) 0.0363(3) 0.0385(4) 0.0020(3) -0.0003(3) 0.0037(3)
N1 0.0423(15) 0.0404(15) 0.0260(13) -0.0006(9) 0.0011(11) 0.0031(10)
N2 0.0324(12) 0.0425(14) 0.0403(14) -0.0054(11) -0.0029(10) -0.0049(11)
C1 0.0358(14) 0.0289(12) 0.0286(14) 0.0005(12) 0.0018(11) 0.0007(12)
C2 0.0553(19) 0.0504(19) 0.0285(15) -0.0071(14) -0.0087(14) 0.0117(17)
C3 0.0422(17) 0.052(2) 0.0490(19) -0.0152(16) -0.0149(14) 0.0038(15)
C4 0.058(2) 0.058(2) 0.0362(17) 0.0055(16) 0.0144(14) -0.0090(17)
C5 0.0432(18) 0.074(3) 0.071(3) 0.003(2) 0.0094(17) -0.0222(18)
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'
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
Cl1 Pt1 Cl1 180.0 3_666 . ?
C1 Pt1 Cl1 89.51(8) . 3_666 ?
C1 Pt1 Cl1 90.49(8) . . ?
C1 Pt1 Cl1 89.51(8) 3_666 . ?
C1 Pt1 Cl1 90.49(8) 3_666 3_666 ?
C1 Pt1 C1 180.0 . 3_666 ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 125.1(3) . . ?
C2 N1 C4 124.3(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C5 123.9(3) . . ?
C3 N2 C5 125.2(3) . . ?
N1 C1 Pt1 126.7(2) . . ?
N2 C1 Pt1 128.7(2) . . ?
N2 C1 N1 104.5(2) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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
Pt1 Cl1 2.3121(7) 3_666 ?
Pt1 Cl1 2.3121(7) . ?
Pt1 C1 2.021(3) . ?
Pt1 C1 2.021(3) 3_666 ?
N1 C1 1.354(4) . ?
N1 C2 1.380(4) . ?
N1 C4 1.452(4) . ?
N2 C1 1.344(4) . ?
N2 C3 1.381(4) . ?
N2 C5 1.455(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.326(5) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 Cl1 0.93 2.73 3.638(3) 166.5 4_465 yes
C4 H4B Cl1 0.96 2.81 3.652(3) 146.7 2_655 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.2(4) . . . . ?
C1 N1 C2 C3 0.7(4) . . . . ?
C1 N2 C3 C2 -0.4(4) . . . . ?
C2 N1 C1 Pt1 -179.2(2) . . . . ?
C2 N1 C1 N2 -1.0(3) . . . . ?
C3 N2 C1 Pt1 179.0(2) . . . . ?
C3 N2 C1 N1 0.8(3) . . . . ?
C4 N1 C1 Pt1 2.3(4) . . . . ?
C4 N1 C1 N2 -179.4(3) . . . . ?
C4 N1 C2 C3 179.2(3) . . . . ?
C5 N2 C1 Pt1 -1.9(4) . . . . ?
C5 N2 C1 N1 179.9(3) . . . . ?
C5 N2 C3 C2 -179.5(3) . . . . ?
