#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105765.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_7105765
loop_
_publ_author_name
'Elana Slutsky Smith'
'Gregory Molev'
'Mark Botoshansky'
'Mark Gandelman'
_publ_section_title
;
 Bidentate Ligand Synthesis via N-C Rearrangement in Triazoles
;
_journal_name_full               Chem.Commun.
_journal_page_first              319
_journal_paper_doi               10.1039/c0cc02033h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C21 H27 Cl2 N3 P2 Pt'
_chemical_formula_weight         649.39
_chemical_name_common            Gandelman-73
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 111.897(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   39.7180(10)
_cell_length_b                   7.7810(10)
_cell_length_c                   16.8610(10)
_cell_measurement_reflns_used    16953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.21
_cell_volume                     4834.9(8)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16953
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.171
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.878
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                2771
_reflns_number_total             4264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02033H.TXT
_cod_data_source_block           Compound-18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4834.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7105765
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.111669(13) -0.00833(5) 0.55201(3) 0.0351(2) Uani 1 1 d . . .
P1 P 0.15340(9) 0.0784(4) 0.50227(19) 0.0340(7) Uani 1 1 d . . .
P2 P 0.06813(9) 0.0960(4) 0.4350(2) 0.0362(8) Uani 1 1 d . . .
Cl1 Cl 0.15769(10) -0.1196(5) 0.6742(2) 0.0515(9) Uani 1 1 d . . .
Cl2 Cl 0.06786(11) -0.0931(6) 0.6060(3) 0.0691(12) Uani 1 1 d . . .
N1 N 0.1413(3) 0.3122(12) 0.3637(6) 0.039(3) Uani 1 1 d . . .
N2 N 0.1107(3) 0.3726(14) 0.3054(6) 0.042(3) Uani 1 1 d . . .
N3 N 0.0801(3) 0.3253(13) 0.3142(6) 0.039(3) Uani 1 1 d . . .
C1 C 0.1291(3) 0.2165(14) 0.4123(7) 0.030(3) Uani 1 1 d . . .
C2 C 0.0920(3) 0.2235(14) 0.3826(6) 0.031(3) Uani 1 1 d . . .
C3 C 0.1893(3) 0.2106(15) 0.5756(7) 0.034(3) Uani 1 1 d . . .
C4 C 0.1812(4) 0.3385(18) 0.6219(8) 0.054(4) Uani 1 1 d . . .
H4 H 0.1570 0.3539 0.6145 0.065 Uiso 1 1 calc R . .
C5 C 0.2059(5) 0.4431(19) 0.6772(8) 0.052(4) Uani 1 1 d . . .
H5 H 0.1991 0.5315 0.7051 0.063 Uiso 1 1 calc R . .
C6 C 0.2419(5) 0.4137(19) 0.6906(9) 0.065(5) Uani 1 1 d . . .
H6 H 0.2597 0.4798 0.7305 0.078 Uiso 1 1 calc R . .
C7 C 0.2521(4) 0.2845(19) 0.6446(10) 0.064(4) Uani 1 1 d . . .
H7 H 0.2763 0.2667 0.6528 0.076 Uiso 1 1 calc R . .
C8 C 0.2252(4) 0.1871(17) 0.5879(10) 0.059(4) Uani 1 1 d . . .
H8 H 0.2314 0.1026 0.5567 0.071 Uiso 1 1 calc R . .
C9 C 0.1744(4) -0.0865(16) 0.4595(8) 0.040(3) Uani 1 1 d . . .
C10 C 0.1751(4) -0.0719(17) 0.3796(9) 0.052(4) Uani 1 1 d . . .
H10 H 0.1663 0.0269 0.3476 0.062 Uiso 1 1 calc R . .
C11 C 0.1893(4) -0.2060(18) 0.3457(9) 0.059(4) Uani 1 1 d . . .
H11 H 0.1885 -0.2014 0.2899 0.071 Uiso 1 1 calc R . .
C12 C 0.2040(4) -0.3405(16) 0.3960(10) 0.058(4) Uani 1 1 d . . .
H12 H 0.2153 -0.4252 0.3759 0.070 Uiso 1 1 calc R . .
C13 C 0.2032(5) -0.3586(17) 0.4749(10) 0.066(5) Uani 1 1 d . . .
H13 H 0.2121 -0.4577 0.5067 0.079 Uiso 1 1 calc R . .
C14 C 0.1891(5) -0.2298(17) 0.5068(10) 0.063(5) Uani 1 1 d . . .
H14 H 0.1894 -0.2388 0.5621 0.075 Uiso 1 1 calc R . .
C15 C 0.0352(3) 0.2388(16) 0.4530(8) 0.037(3) Uani 1 1 d . . .
H15 H 0.0211 0.1681 0.4775 0.045 Uiso 1 1 calc R . .
C16 C 0.0544(5) 0.371(2) 0.5188(10) 0.073(5) Uani 1 1 d . . .
H16A H 0.0705 0.3155 0.5694 0.110 Uiso 1 1 calc R . .
H16B H 0.0369 0.4376 0.5324 0.110 Uiso 1 1 calc R . .
H16C H 0.0680 0.4460 0.4966 0.110 Uiso 1 1 calc R . .
C17 C 0.0082(4) 0.3148(18) 0.3701(8) 0.049(4) Uani 1 1 d . . .
H17A H -0.0034 0.2236 0.3312 0.074 Uiso 1 1 calc R . .
H17B H 0.0209 0.3879 0.3446 0.074 Uiso 1 1 calc R . .
H17C H -0.0097 0.3808 0.3823 0.074 Uiso 1 1 calc R . .
C18 C 0.0433(4) -0.0597(18) 0.3535(9) 0.045(3) Uani 1 1 d . . .
H18 H 0.0296 0.0022 0.3007 0.053 Uiso 1 1 calc R . .
C19 C 0.0706(4) -0.1795(19) 0.3364(10) 0.061(4) Uani 1 1 d . . .
H19A H 0.0868 -0.1126 0.3184 0.092 Uiso 1 1 calc R . .
H19B H 0.0578 -0.2601 0.2924 0.092 Uiso 1 1 calc R . .
H19C H 0.0843 -0.2406 0.3878 0.092 Uiso 1 1 calc R . .
C20 C 0.0165(4) -0.1648(18) 0.3809(10) 0.059(4) Uani 1 1 d . . .
H20A H -0.0006 -0.0885 0.3908 0.088 Uiso 1 1 calc R . .
H20B H 0.0296 -0.2266 0.4325 0.088 Uiso 1 1 calc R . .
H20C H 0.0036 -0.2447 0.3365 0.088 Uiso 1 1 calc R . .
C21 C 0.1110(5) 0.4792(16) 0.2350(10) 0.059(4) Uani 1 1 d . . .
H21A H 0.1357 0.4992 0.2405 0.088 Uiso 1 1 calc R . .
H21B H 0.0995 0.5871 0.2360 0.088 Uiso 1 1 calc R . .
H21C H 0.0982 0.4218 0.1818 0.088 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'
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
P1 Pt1 P2 89.81(12) . . ?
P1 Pt1 Cl2 178.60(14) . . ?
P2 Pt1 Cl2 90.19(13) . . ?
P1 Pt1 Cl1 89.83(12) . . ?
P2 Pt1 Cl1 179.42(12) . . ?
Cl2 Pt1 Cl1 90.18(13) . . ?
C1 P1 C9 105.4(6) . . ?
C1 P1 C3 105.7(6) . . ?
C9 P1 C3 108.0(6) . . ?
C1 P1 Pt1 104.8(4) . . ?
C9 P1 Pt1 116.9(4) . . ?
C3 P1 Pt1 114.9(4) . . ?
C2 P2 C15 106.6(6) . . ?
C2 P2 C18 103.4(6) . . ?
C15 P2 C18 108.0(6) . . ?
C2 P2 Pt1 104.8(4) . . ?
C15 P2 Pt1 116.1(4) . . ?
C18 P2 Pt1 116.6(5) . . ?
C1 N1 N2 102.1(10) . . ?
N3 N2 N1 116.2(10) . . ?
N3 N2 C21 122.5(12) . . ?
N1 N2 C21 121.3(12) . . ?
N2 N3 C2 102.6(10) . . ?
N1 C1 C2 110.1(10) . . ?
N1 C1 P1 130.2(10) . . ?
C2 C1 P1 119.6(8) . . ?
N3 C2 C1 109.0(11) . . ?
N3 C2 P2 131.8(10) . . ?
C1 C2 P2 119.2(8) . . ?
C4 C3 C8 117.4(13) . . ?
C4 C3 P1 120.4(11) . . ?
C8 C3 P1 122.2(10) . . ?
C3 C4 C5 124.4(16) . . ?
C3 C4 H4 117.8 . . ?
C5 C4 H4 117.8 . . ?
C6 C5 C4 117.2(16) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C5 C6 C7 121.2(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 117.9(16) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C3 121.8(15) . . ?
C7 C8 H8 119.1 . . ?
C3 C8 H8 119.1 . . ?
C10 C9 C14 118.8(12) . . ?
C10 C9 P1 121.0(10) . . ?
C14 C9 P1 120.2(10) . . ?
C9 C10 C11 120.1(13) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 118.0(13) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C11 C12 C13 122.8(13) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 118.7(13) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C9 121.4(13) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C16 C15 C17 113.6(11) . . ?
C16 C15 P2 110.1(10) . . ?
C17 C15 P2 112.6(8) . . ?
C16 C15 H15 106.7 . . ?
C17 C15 H15 106.7 . . ?
P2 C15 H15 106.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 110.4(12) . . ?
C20 C18 P2 111.5(10) . . ?
C19 C18 P2 108.8(10) . . ?
C20 C18 H18 108.7 . . ?
C19 C18 H18 108.7 . . ?
P2 C18 H18 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 P1 2.223(3) . ?
Pt1 P2 2.236(3) . ?
Pt1 Cl2 2.340(4) . ?
Pt1 Cl1 2.351(3) . ?
P1 C1 1.815(11) . ?
P1 C9 1.819(13) . ?
P1 C3 1.817(12) . ?
P2 C2 1.812(12) . ?
P2 C15 1.826(11) . ?
P2 C18 1.821(13) . ?
N1 C1 1.326(14) . ?
N1 N2 1.332(13) . ?
N2 N3 1.328(14) . ?
N2 C21 1.454(16) . ?
N3 C2 1.333(14) . ?
C1 C2 1.369(16) . ?
C3 C4 1.375(17) . ?
C3 C8 1.376(19) . ?
C4 C5 1.347(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.42(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(19) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.363(18) . ?
C9 C14 1.369(17) . ?
C10 C11 1.406(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.337(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.350(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(19) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.498(19) . ?
C15 C17 1.527(16) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.545(19) . ?
C18 C19 1.538(18) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
