#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:11:51 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/05/7040517.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_7040517
loop_
_publ_author_name
'Rehm, Tobias'
'Rothemund, Matthias'
'Muenzner, Julienne K.'
'Noor, Awal'
'Kempe, Rhett'
'Schobert, Rainer'
_publ_section_title
;
 Novel cis-[(NHC)(1)(NHC)(2)(L)Cl]platinum(ii) complexes - synthesis,
 structures, and anticancer activities.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15390
_journal_paper_doi               10.1039/c6dt02350a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C34 H28 Cl2 F2 N4 Pt'
_chemical_formula_weight         796.59
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-23 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.895(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6790(6)
_cell_length_b                   14.1220(6)
_cell_length_c                   15.1390(8)
_cell_measurement_reflns_used    21368
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      53.09
_cell_measurement_theta_min      4.05
_cell_volume                     3064.8(3)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19249
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.218
_diffrn_reflns_theta_min         2.024
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.796
_exptl_absorpt_correction_T_max  0.5065
_exptl_absorpt_correction_T_min  0.2483
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.304
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0267
_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)+(0.0377P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2627
_reflns_number_total             3070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02350a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040517--7040520.cif.
;
_cod_database_code               7040517
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Pt1 Pt 0.0000 0.94642(2) 0.7500 0.02500(8) Uani 1 2 d S T P
Cl1 Cl -0.05583(8) 0.83072(8) 0.62774(8) 0.0349(2) Uani 1 1 d . . .
C1 C -0.0530(3) 1.0395(3) 0.6447(3) 0.0280(9) Uani 1 1 d . . .
C2 C -0.1566(3) 1.1265(3) 0.5253(3) 0.0357(10) Uani 1 1 d . . .
H2 H -0.2138 1.1546 0.4836 0.043 Uiso 1 1 calc R U .
C3 C -0.0737(3) 1.1404(3) 0.5230(3) 0.0341(10) Uani 1 1 d . . .
H3 H -0.0606 1.1797 0.4792 0.041 Uiso 1 1 calc R U .
C4 C 0.0887(3) 1.0821(3) 0.6174(3) 0.0314(9) Uani 1 1 d . . .
H4A H 0.0963 1.0755 0.5559 0.038 Uiso 1 1 calc R U .
H4B H 0.1156 1.0250 0.6568 0.038 Uiso 1 1 calc R U .
C5 C 0.1420(3) 1.1676(3) 0.6703(3) 0.0333(10) Uani 1 1 d . . .
C6 C 0.1054(4) 1.2323(3) 0.7135(4) 0.0445(12) Uani 1 1 d . . .
H6 H 0.0434 1.2244 0.7083 0.053 Uiso 1 1 calc R U .
C7 C 0.1580(6) 1.3089(4) 0.7645(4) 0.068(2) Uani 1 1 d . . .
H7 H 0.1325 1.3528 0.7948 0.082 Uiso 1 1 calc R U .
C8 C 0.2462(6) 1.3202(5) 0.7706(4) 0.076(2) Uani 1 1 d . U .
N1 N -0.0104(2) 1.0865(2) 0.5964(3) 0.0284(8) Uani 1 1 d . . .
C9 C -0.2145(5) 0.7564(6) 0.7307(5) 0.084(2) Uani 1 1 d . U .
H9 H -0.1519 0.7644 0.7378 0.100 Uiso 1 1 calc R U .
C10 C 0.2327(4) 1.1790(5) 0.6792(4) 0.0604(17) Uani 1 1 d . . .
H10 H 0.2592 1.1345 0.6506 0.072 Uiso 1 1 calc R U .
C11 C -0.2188(3) 1.0281(4) 0.6268(3) 0.0382(11) Uani 1 1 d . . .
H11A H -0.2276 1.0729 0.6727 0.046 Uiso 1 1 calc R U .
H11B H -0.1996 0.9664 0.6599 0.046 Uiso 1 1 calc R U .
C12 C -0.3092(3) 1.0164(3) 0.5406(3) 0.0315(9) Uani 1 1 d . . .
C13 C -0.3761(3) 1.0879(3) 0.5148(4) 0.0347(10) Uani 1 1 d . . .
H13 H -0.3639 1.1445 0.5518 0.042 Uiso 1 1 calc R U .
N2 N -0.1442(2) 1.0640(3) 0.5994(3) 0.0303(8) Uani 1 1 d . . .
C14 C -0.4598(3) 1.0773(4) 0.4362(4) 0.0436(12) Uani 1 1 d . . .
H14 H -0.5049 1.1266 0.4187 0.052 Uiso 1 1 calc R U .
C15 C -0.4778(3) 0.9956(4) 0.3836(4) 0.0474(13) Uani 1 1 d . . .
C16 C -0.4142(4) 0.9230(4) 0.4078(4) 0.0466(13) Uani 1 1 d . . .
H16 H -0.4278 0.8662 0.3710 0.056 Uiso 1 1 calc R U .
C17 C -0.3293(3) 0.9340(3) 0.4874(4) 0.0404(11) Uani 1 1 d . . .
H17 H -0.2849 0.8842 0.5050 0.048 Uiso 1 1 calc R U .
F1 F -0.2268(5) 0.9073(5) 0.8093(5) 0.0645(19) Uani 0.5 1 d . U P
F2 F -0.5633(4) 0.9785(5) 0.3102(4) 0.0521(15) Uani 0.5 1 d . . P
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'
F F 0.0171 0.0103 '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
C1 Pt1 C1 96.4(2) . 2_556
C1 Pt1 Cl1 176.94(12) . 2_556
C1 Pt1 Cl1 85.76(12) 2_556 2_556
C1 Pt1 Cl1 85.76(12) . .
C1 Pt1 Cl1 176.94(12) 2_556 .
Cl1 Pt1 Cl1 92.17(6) 2_556 .
N1 C1 N2 104.7(3) . .
N1 C1 Pt1 128.9(3) . .
N2 C1 Pt1 126.3(3) . .
C3 C2 N2 107.4(4) . .
C2 C3 N1 106.9(4) . .
N1 C4 C5 113.4(4) . .
C6 C5 C10 119.1(5) . .
C6 C5 C4 122.5(4) . .
C10 C5 C4 118.3(5) . .
C5 C6 C7 120.9(6) . .
C8 C7 C6 119.2(7) . .
F1 C8 C7 105.5(8) 3 .
F1 C8 C9 132.4(8) 3 3
C7 C8 C9 121.5(6) . 3
C1 N1 C3 110.8(4) . .
C1 N1 C4 125.5(4) . .
C3 N1 C4 123.7(4) . .
C8 C9 C10 119.4(6) 3_445 3_445
C5 C10 C9 119.8(6) . 3
N2 C11 C12 111.8(4) . .
C17 C12 C13 118.7(4) . .
C17 C12 C11 121.0(4) . .
C13 C12 C11 120.2(4) . .
C14 C13 C12 120.6(5) . .
C1 N2 C2 110.3(4) . .
C1 N2 C11 124.2(4) . .
C2 N2 C11 125.4(4) . .
C15 C14 C13 119.8(5) . .
C14 C15 F2 121.7(5) . .
C14 C15 C16 121.3(5) . .
F2 C15 C16 116.7(6) . .
C15 C16 C17 118.9(5) . .
C12 C17 C16 120.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.972(4) .
Pt1 C1 1.972(4) 2_556
Pt1 Cl1 2.3556(11) 2_556
Pt1 Cl1 2.3556(11) .
C1 N1 1.348(6) .
C1 N2 1.355(5) .
C2 C3 1.328(7) .
C2 N2 1.378(6) .
C3 N1 1.380(5) .
C4 N1 1.455(5) .
C4 C5 1.502(6) .
C5 C6 1.376(7) .
C5 C10 1.383(7) .
C6 C7 1.390(8) .
C7 C8 1.358(10) .
C8 F1 1.354(9) 3
C8 C9 1.363(11) 3
C9 C8 1.363(11) 3_445
C9 C10 1.402(9) 3_445
C10 C9 1.402(9) 3
C11 N2 1.479(6) .
C11 C12 1.497(6) .
C12 C17 1.377(7) .
C12 C13 1.393(6) .
C13 C14 1.377(7) .
C14 C15 1.364(8) .
C15 F2 1.372(7) .
C15 C16 1.373(8) .
C16 C17 1.396(7) .
F1 C8 1.354(9) 3_445
