#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:40:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178528 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/33/4063345.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_4063345
loop_
_publ_author_name
'Lee, Chen-Shiang'
'Sabiah, Shahulhameed'
'Wang, Ju-Chun'
'Hwang, Wen-Shu'
'Lin, Ivan J. B.'
_publ_section_title
;
 Water-Induced Changes of Photoluminescence of a Pincer-Type
 N-Heterocyclic Carbene Platinum(II) Complex
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              286
_journal_paper_doi               10.1021/om9008247
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C19 H25 Cl2 N5 Pt'
_chemical_formula_weight         589.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.212(9)
_cell_angle_beta                 114.349(7)
_cell_angle_gamma                102.060(10)
_cell_formula_units_Z            2
_cell_length_a                   10.502(4)
_cell_length_b                   10.504(9)
_cell_length_c                   12.428(5)
_cell_measurement_reflns_used    2335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.27
_cell_volume                     1142.7(12)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1731
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8797
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.386
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4015
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.470
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                2129
_reflns_number_total             4243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9008247_si_002.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.62498(9) 0.99622(6) 0.44002(7) 0.0607(3) Uani 1 1 d . . .
Cl1 Cl 0.6420(7) 0.7794(5) 0.4300(5) 0.1028(18) Uani 1 1 d . . .
Cl2 Cl 0.1346(7) 0.3297(5) 0.1309(5) 0.114(2) Uani 1 1 d . . .
N1 N 0.6091(12) 1.1852(10) 0.4458(10) 0.040(3) Uani 1 1 d . . .
N2 N 0.9204(18) 1.1166(18) 0.7088(16) 0.082(5) Uani 1 1 d . . .
N3 N 0.8174(15) 1.2549(14) 0.6372(12) 0.074(4) Uani 1 1 d . . .
N4 N 0.3272(19) 0.8330(19) 0.1877(19) 0.140(11) Uani 1 1 d . . .
N5 N 0.4066(15) 1.0667(11) 0.2560(12) 0.060(4) Uani 1 1 d . . .
C1 C 0.8019(19) 1.1141(13) 0.6018(16) 0.058(5) Uani 1 1 d . . .
C2 C 1.005(2) 1.252(3) 0.8009(19) 0.109(8) Uani 1 1 d . . .
H2A H 1.0867 1.2767 0.8798 0.131 Uiso 1 1 calc R . .
C3 C 0.943(2) 1.337(2) 0.7514(18) 0.093(6) Uani 1 1 d . . .
H3A H 0.9774 1.4334 0.7867 0.112 Uiso 1 1 calc R . .
C4 C 0.7168(16) 1.2939(15) 0.5470(12) 0.051(4) Uani 1 1 d . . .
C5 C 0.719(2) 1.4300(14) 0.5566(16) 0.070(5) Uani 1 1 d . . .
H5A H 0.7917 1.5071 0.6265 0.084 Uiso 1 1 calc R . .
C6 C 0.608(2) 1.4418(17) 0.4560(19) 0.080(5) Uani 1 1 d . . .
H6A H 0.6059 1.5302 0.4568 0.096 Uiso 1 1 calc R . .
C7 C 0.495(2) 1.3254(16) 0.3512(16) 0.074(5) Uani 1 1 d . . .
H7A H 0.4199 1.3366 0.2846 0.089 Uiso 1 1 calc R . .
C8 C 0.4984(17) 1.1972(15) 0.3496(14) 0.056(4) Uani 1 1 d . . .
C9 C 0.4418(19) 0.9490(17) 0.2756(15) 0.071(5) Uani 1 1 d . . .
C10 C 0.244(3) 0.884(2) 0.104(2) 0.132(12) Uani 1 1 d . . .
H10A H 0.1693 0.8257 0.0232 0.159 Uiso 1 1 calc R . .
C11 C 0.2763(19) 1.027(2) 0.1428(15) 0.072(5) Uani 1 1 d . . .
H11A H 0.2254 1.0804 0.1046 0.086 Uiso 1 1 calc R . .
C12 C 0.958(3) 0.987(3) 0.722(2) 0.125(9) Uani 1 1 d . . .
H12A H 0.8715 0.9051 0.6631 0.150 Uiso 1 1 calc R . .
H12B H 0.9859 0.9880 0.8067 0.150 Uiso 1 1 calc R . .
C13 C 1.091(4) 0.983(5) 0.693(3) 0.24(2) Uani 1 1 d . . .
H13A H 1.0575 0.9684 0.6045 0.289 Uiso 1 1 calc R . .
H13B H 1.1713 1.0719 0.7422 0.289 Uiso 1 1 calc R . .
C14 C 1.150(3) 0.869(3) 0.724(3) 0.179(15) Uani 1 1 d D . .
H14A H 1.1454 0.8575 0.7982 0.214 Uiso 1 1 calc R . .
H14B H 1.2518 0.8909 0.7409 0.214 Uiso 1 1 calc R . .
C15 C 1.049(4) 0.736(3) 0.608(4) 0.25(2) Uani 1 1 d D . .
H15A H 1.0804 0.6594 0.6243 0.372 Uiso 1 1 calc R . .
H15B H 1.0558 0.7482 0.5366 0.372 Uiso 1 1 calc R . .
H15C H 0.9480 0.7168 0.5921 0.372 Uiso 1 1 calc R . .
C16 C 0.319(2) 0.6961(16) 0.1331(19) 0.094(7) Uani 1 1 d . . .
H16A H 0.2235 0.6358 0.1155 0.113 Uiso 1 1 calc R . .
H16B H 0.3941 0.6775 0.1992 0.113 Uiso 1 1 calc R . .
C17 C 0.333(5) 0.647(2) 0.023(4) 0.24(2) Uani 1 1 d D . .
H17A H 0.2503 0.6521 -0.0476 0.282 Uiso 1 1 calc R . .
H17B H 0.3233 0.5498 0.0065 0.282 Uiso 1 1 calc R . .
C18 C 0.477(4) 0.725(3) 0.029(4) 0.26(2) Uani 1 1 d D . .
H18A H 0.5611 0.7145 0.0954 0.313 Uiso 1 1 calc R . .
H18B H 0.4909 0.8228 0.0488 0.313 Uiso 1 1 calc R . .
C19 C 0.470(6) 0.664(7) -0.099(5) 0.59(8) Uani 1 1 d D . .
H19A H 0.5620 0.7083 -0.0944 0.883 Uiso 1 1 calc R . .
H19B H 0.3902 0.6790 -0.1627 0.883 Uiso 1 1 calc R . .
H19C H 0.4516 0.5655 -0.1191 0.883 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
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
C1 Pt1 C9 157.8(6) . . ?
C1 Pt1 N1 79.5(5) . . ?
C9 Pt1 N1 78.3(6) . . ?
C1 Pt1 Cl1 101.1(4) . . ?
C9 Pt1 Cl1 101.0(5) . . ?
N1 Pt1 Cl1 179.1(3) . . ?
C8 N1 C4 123.6(12) . . ?
C8 N1 Pt1 119.8(9) . . ?
C4 N1 Pt1 116.5(10) . . ?
C1 N2 C2 113.1(15) . . ?
C1 N2 C12 122.6(17) . . ?
C2 N2 C12 124.2(19) . . ?
C3 N3 C1 113.6(15) . . ?
C3 N3 C4 129.8(16) . . ?
C1 N3 C4 116.1(13) . . ?
C9 N4 C10 102.0(19) . . ?
C9 N4 C16 132.8(17) . . ?
C10 N4 C16 114.1(18) . . ?
C11 N5 C8 131.4(14) . . ?
C11 N5 C9 110.2(12) . . ?
C8 N5 C9 118.3(13) . . ?
N2 C1 N3 99.7(13) . . ?
N2 C1 Pt1 145.7(11) . . ?
N3 C1 Pt1 114.3(11) . . ?
C3 C2 N2 105.9(18) . . ?
C3 C2 H2A 127.0 . . ?
N2 C2 H2A 127.0 . . ?
C2 C3 N3 107.3(19) . . ?
C2 C3 H3A 126.4 . . ?
N3 C3 H3A 126.4 . . ?
N1 C4 N3 113.1(13) . . ?
N1 C4 C5 120.7(14) . . ?
N3 C4 C5 126.2(14) . . ?
C6 C5 C4 115.4(14) . . ?
C6 C5 H5A 122.3 . . ?
C4 C5 H5A 122.3 . . ?
C5 C6 C7 122.7(14) . . ?
C5 C6 H6A 118.7 . . ?
C7 C6 H6A 118.7 . . ?
C8 C7 C6 118.6(15) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
N1 C8 C7 119.0(14) . . ?
N1 C8 N5 110.6(12) . . ?
C7 C8 N5 130.2(15) . . ?
N4 C9 N5 109.2(15) . . ?
N4 C9 Pt1 136.6(16) . . ?
N5 C9 Pt1 113.0(10) . . ?
N4 C10 C11 117(2) . . ?
N4 C10 H10A 121.4 . . ?
C11 C10 H10A 121.4 . . ?
C10 C11 N5 99.4(18) . . ?
C10 C11 H11A 130.3 . . ?
N5 C11 H11A 130.3 . . ?
N2 C12 C13 110(2) . . ?
N2 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 112(3) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 106(3) . . ?
C13 C14 H14A 110.5 . . ?
C15 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
C15 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 125(2) . . ?
N4 C16 H16A 106.1 . . ?
C17 C16 H16A 106.1 . . ?
N4 C16 H16B 106.1 . . ?
C17 C16 H16B 106.1 . . ?
H16A C16 H16B 106.3 . . ?
C16 C17 C18 116(3) . . ?
C16 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 108.9(10) . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
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 . . ?
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 C1 1.962(18) . ?
Pt1 C9 2.004(17) . ?
Pt1 N1 2.013(11) . ?
Pt1 Cl1 2.301(5) . ?
N1 C8 1.335(16) . ?
N1 C4 1.340(16) . ?
N2 C1 1.39(2) . ?
N2 C2 1.42(2) . ?
N2 C12 1.52(2) . ?
N3 C3 1.38(2) . ?
N3 C1 1.396(17) . ?
N3 C4 1.398(18) . ?
N4 C9 1.35(2) . ?
N4 C10 1.35(3) . ?
N4 C16 1.41(2) . ?
N5 C11 1.390(19) . ?
N5 C8 1.398(17) . ?
N5 C9 1.41(2) . ?
C2 C3 1.32(3) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.40(2) . ?
C5 C6 1.37(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.41(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.350(19) . ?
C7 H7A 0.9300 . ?
C10 C11 1.39(3) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.59(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.51(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.532(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.42(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.529(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.535(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
