#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:08:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032198.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_7032198
loop_
_publ_author_name
'Lewis-Alleyne, Lesley C'
'Bassil, Bassem S.'
'Böttcher, Tobias'
'Röschenthaler, Gerd-Volker'
_publ_section_title
;
 Selective synthesis of cis- and trans-[(NHC(Me))2PtCl2] and
 [NHC(Me)Pt(cod)Cl][NHC(Me)PtCl3] using NHC(Me)SiCl4.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15700
_journal_page_last               15703
_journal_paper_doi               10.1039/c4dt02214a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C18 H32 Cl4 N4 Pt2'
_chemical_formula_weight         836.45
_chemical_name_systematic
; 
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.771(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.568(3)
_cell_length_b                   14.159(3)
_cell_length_c                   12.365(2)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.57
_cell_volume                     2363.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            194137
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         3.499
_exptl_absorpt_coefficient_mu    12.290
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane and pentane'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.373
_exptl_transmission_factor_min   0.084
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         7209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+8.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6877
_reflns_number_total             7209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02214a2.cif
_cod_data_source_block           try
_cod_depositor_comments
'Adding full bibliography for 7032196--7032198.cif.'
_cod_database_code               7032198
#BEGIN Tags that were not found in dictionaries:
_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_min   0.084
_shelx_estimated_absorpt_t_max   0.373
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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
Pt1 Pt 0.25642(2) 0.21267(2) 0.84717(2) 0.00873(3) Uani 1 1 d . .
Pt2 Pt 0.24961(2) -0.37117(2) 0.74277(2) 0.00860(3) Uani 1 1 d . .
C1 C 0.1522(2) 0.2979(2) 0.8853(2) 0.0106(5) Uani 1 1 d . .
C2 C 0.0033(2) 0.3812(2) 0.8825(3) 0.0200(6) Uani 1 1 d . .
H2A H -0.0562 0.3484 0.8990 0.024 Uiso 1 1 calc R U
H2B H -0.0152 0.4373 0.8402 0.024 Uiso 1 1 calc R U
C3 C 0.0694(2) 0.4058(2) 0.9863(3) 0.0170(6) Uani 1 1 d . .
H3A H 0.0896 0.4715 0.9865 0.020 Uiso 1 1 calc R U
H3B H 0.0361 0.3932 1.0506 0.020 Uiso 1 1 calc R U
C4 C 0.0349(3) 0.2872(2) 0.7166(3) 0.0200(6) Uani 1 1 d . .
H4A H 0.0850 0.2476 0.6909 0.030 Uiso 1 1 calc R U
H4B H 0.0235 0.3406 0.6692 0.030 Uiso 1 1 calc R U
H4C H -0.0254 0.2518 0.7176 0.030 Uiso 1 1 calc R U
C5 C 0.2374(3) 0.3507(3) 1.0626(3) 0.0207(6) Uani 1 1 d . .
H5A H 0.2870 0.3053 1.0483 0.031 Uiso 1 1 calc R U
H5B H 0.2157 0.3389 1.1329 0.031 Uiso 1 1 calc R U
H5C H 0.2648 0.4132 1.0611 0.031 Uiso 1 1 calc R U
C6 C 0.3521(2) -0.2785(2) 0.8038(2) 0.0115(5) Uani 1 1 d . .
C7 C 0.4387(2) -0.1397(2) 0.8395(3) 0.0180(6) Uani 1 1 d . .
H7A H 0.4202 -0.0957 0.8941 0.022 Uiso 1 1 calc R U
H7B H 0.4754 -0.1063 0.7881 0.022 Uiso 1 1 calc R U
C8 C 0.4990(2) -0.2225(2) 0.8917(3) 0.0188(6) Uani 1 1 d . .
H8A H 0.5601 -0.2315 0.8585 0.023 Uiso 1 1 calc R U
H8B H 0.5144 -0.2131 0.9693 0.023 Uiso 1 1 calc R U
C9 C 0.2763(2) -0.1322(2) 0.7199(3) 0.0189(6) Uani 1 1 d . .
H9A H 0.2247 -0.1737 0.6899 0.028 Uiso 1 1 calc R U
H9B H 0.3056 -0.1010 0.6620 0.028 Uiso 1 1 calc R U
H9C H 0.2489 -0.0859 0.7651 0.028 Uiso 1 1 calc R U
C10 C 0.4591(2) -0.3971(2) 0.9060(3) 0.0183(6) Uani 1 1 d . .
H10A H 0.4062 -0.4402 0.8841 0.027 Uiso 1 1 calc R U
H10B H 0.4717 -0.3974 0.9838 0.027 Uiso 1 1 calc R U
H10C H 0.5178 -0.4163 0.8745 0.027 Uiso 1 1 calc R U
C11 C 0.3457(2) -0.4127(2) 0.6215(3) 0.0170(6) Uani 1 1 d . .
H11A H 0.4135 -0.3885 0.6343 0.020 Uiso 1 1 calc R U
C12 C 0.3387(3) -0.5186(3) 0.6087(3) 0.0224(7) Uani 1 1 d . .
H12A H 0.3827 -0.5476 0.6660 0.027 Uiso 1 1 calc R U
H12B H 0.3625 -0.5356 0.5399 0.027 Uiso 1 1 calc R U
C13 C 0.2349(3) -0.5605(2) 0.6122(3) 0.0203(6) Uani 1 1 d . .
H13A H 0.2001 -0.5584 0.5398 0.024 Uiso 1 1 calc R U
H13B H 0.2411 -0.6263 0.6339 0.024 Uiso 1 1 calc R U
C14 C 0.1749(2) -0.5089(2) 0.6896(3) 0.0156(6) Uani 1 1 d . .
H14A H 0.1565 -0.5479 0.7499 0.019 Uiso 1 1 calc R U
C15 C 0.1094(2) -0.4363(2) 0.6615(3) 0.0157(6) Uani 1 1 d . .
H15A H 0.0525 -0.4335 0.7044 0.019 Uiso 1 1 calc R U
C16 C 0.0926(2) -0.3910(2) 0.5513(3) 0.0197(6) Uani 1 1 d . .
H16A H 0.0602 -0.3306 0.5586 0.024 Uiso 1 1 calc R U
H16B H 0.0480 -0.4305 0.5047 0.024 Uiso 1 1 calc R U
C17 C 0.1877(3) -0.3751(2) 0.4960(3) 0.0182(6) Uani 1 1 d . .
H17A H 0.2035 -0.4327 0.4590 0.022 Uiso 1 1 calc R U
H17B H 0.1756 -0.3261 0.4415 0.022 Uiso 1 1 calc R U
C18 C 0.2761(2) -0.3470(2) 0.5742(2) 0.0147(5) Uani 1 1 d . .
H18A H 0.3038 -0.2848 0.5601 0.018 Uiso 1 1 calc R U
N1 N 0.06736(19) 0.31951(19) 0.8255(2) 0.0143(5) Uani 1 1 d . .
N2 N 0.1540(2) 0.3429(2) 0.9803(2) 0.0161(5) Uani 1 1 d . .
N3 N 0.35152(19) -0.1866(2) 0.7846(2) 0.0170(5) Uani 1 1 d . .
N4 N 0.43120(19) -0.30268(19) 0.8691(2) 0.0149(5) Uani 1 1 d . .
Cl1 Cl 0.36609(5) 0.33754(5) 0.85045(6) 0.01602(13) Uani 1 1 d . .
Cl2 Cl 0.38614(5) 0.10673(6) 0.81649(7) 0.01924(14) Uani 1 1 d . .
Cl3 Cl 0.14300(5) 0.08942(5) 0.83050(6) 0.01418(12) Uani 1 1 d . .
Cl4 Cl 0.18422(6) -0.37025(5) 0.90876(6) 0.01677(14) Uani 1 1 d . .
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
C1 Pt1 Cl1 90.19(9)
C1 Pt1 Cl3 89.81(9)
Cl1 Pt1 Cl3 175.81(3)
C1 Pt1 Cl2 175.24(9)
Cl1 Pt1 Cl2 89.99(3)
Cl3 Pt1 Cl2 90.36(3)
C6 Pt2 C11 89.73(12)
C6 Pt2 C18 94.71(12)
C11 Pt2 C18 37.91(12)
C6 Pt2 C15 163.20(12)
C11 Pt2 C15 96.89(12)
C18 Pt2 C15 81.45(12)
C6 Pt2 C14 161.24(12)
C11 Pt2 C14 81.26(13)
C18 Pt2 C14 88.26(12)
C15 Pt2 C14 35.52(11)
C6 Pt2 Cl4 88.62(9)
C11 Pt2 Cl4 157.83(9)
C18 Pt2 Cl4 164.16(9)
C15 Pt2 Cl4 90.91(9)
C14 Pt2 Cl4 93.55(9)
N2 C1 N1 108.4(3)
N2 C1 Pt1 124.0(2)
N1 C1 Pt1 127.6(2)
N1 C2 C3 102.4(2)
N2 C3 C2 102.5(3)
N4 C6 N3 110.7(3)
N4 C6 Pt2 123.4(2)
N3 C6 Pt2 125.9(2)
N3 C7 C8 102.8(2)
N4 C8 C7 102.3(2)
C18 C11 C12 125.4(3)
C18 C11 Pt2 71.55(18)
C12 C11 Pt2 107.9(2)
C11 C12 C13 115.5(3)
C14 C13 C12 112.8(3)
C15 C14 C13 125.3(3)
C15 C14 Pt2 71.93(17)
C13 C14 Pt2 110.3(2)
C14 C15 C16 125.5(3)
C14 C15 Pt2 72.54(17)
C16 C15 Pt2 105.9(2)
C15 C16 C17 114.1(3)
C18 C17 C16 113.6(3)
C11 C18 C17 123.0(3)
C11 C18 Pt2 70.54(18)
C17 C18 Pt2 111.9(2)
C1 N1 C4 127.3(3)
C1 N1 C2 112.9(3)
C4 N1 C2 119.8(3)
C1 N2 C5 126.7(3)
C1 N2 C3 113.0(3)
C5 N2 C3 118.7(3)
C6 N3 C9 127.7(3)
C6 N3 C7 111.9(3)
C9 N3 C7 120.4(3)
C6 N4 C10 126.9(3)
C6 N4 C8 111.8(3)
C10 N4 C8 120.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C1 1.953(3)
Pt1 Cl1 2.3085(8)
Pt1 Cl3 2.3222(8)
Pt1 Cl2 2.3720(8)
Pt2 C6 2.003(3)
Pt2 C11 2.165(3)
Pt2 C18 2.178(3)
Pt2 C15 2.257(3)
Pt2 C14 2.265(3)
Pt2 Cl4 2.3165(8)
C1 N2 1.334(4)
C1 N1 1.340(4)
C2 N1 1.462(4)
C2 C3 1.530(5)
C3 N2 1.460(4)
C4 N1 1.448(4)
C5 N2 1.448(4)
C6 N4 1.322(4)
C6 N3 1.323(4)
C7 N3 1.462(4)
C7 C8 1.534(5)
C8 N4 1.470(4)
C9 N3 1.453(4)
C10 N4 1.451(4)
C11 C18 1.410(4)
C11 C12 1.509(5)
C12 C13 1.532(5)
C13 C14 1.507(5)
C14 C15 1.380(4)
C15 C16 1.503(5)
C16 C17 1.537(5)
C17 C18 1.517(4)
