#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307929.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_4307929
loop_
_publ_author_name
'Chi-Kin Koo'
'Yu-Man Ho'
'Cheuk-Fai Chow'
'Michael Hon-Wah Lam'
'Tai-Chu Lau'
'Wai-Yeung Wong'
_publ_section_title
;
Synthesis and Spectroscopic Studies of Cyclometalated Pt(II) Complexes
Containing a Functionalized Cyclometalating Ligand,
2-Phenyl-6-(1H-pyrazol-3-yl)-pyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3603
_journal_page_last               3612
_journal_paper_doi               10.1021/ic062439j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C14 H10 Cl N3 Pt'
_chemical_formula_weight         450.79
_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                101.1730(10)
_cell_angle_beta                 98.6780(10)
_cell_angle_gamma                100.9590(10)
_cell_formula_units_Z            4
_cell_length_a                   8.1722(5)
_cell_length_b                   11.9826(7)
_cell_length_c                   13.6523(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1262.94(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    11.308
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0253P)²+0.7990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                3898
_reflns_number_total             4379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062439j-file004.cif
_cod_data_source_block           wy1435wm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4307929
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
C1 C 0.2502(6) 1.1172(4) 0.3687(4) 0.0380(11) Uani 1 1 d . . .
C2 C 0.2469(7) 1.1958(5) 0.3061(4) 0.0475(13) Uani 1 1 d . . .
H2A H 0.2738 1.1767 0.2421 0.057 Uiso 1 1 calc R . .
C3 C 0.2045(8) 1.3015(5) 0.3368(5) 0.0576(16) Uani 1 1 d . . .
H3A H 0.2023 1.3520 0.2931 0.069 Uiso 1 1 calc R . .
C4 C 0.1654(8) 1.3332(5) 0.4321(5) 0.0570(16) Uani 1 1 d . . .
H4A H 0.1372 1.4047 0.4522 0.068 Uiso 1 1 calc R . .
C5 C 0.1685(7) 1.2574(5) 0.4976(4) 0.0497(14) Uani 1 1 d . . .
H5A H 0.1430 1.2785 0.5618 0.060 Uiso 1 1 calc R . .
C6 C 0.2096(6) 1.1503(4) 0.4672(4) 0.0374(11) Uani 1 1 d . . .
C7 C 0.2175(6) 1.0676(4) 0.5314(3) 0.0345(11) Uani 1 1 d . . .
C8 C 0.1839(6) 1.0738(4) 0.6283(4) 0.0408(12) Uani 1 1 d . . .
H8A H 0.1505 1.1387 0.6613 0.049 Uiso 1 1 calc R . .
C9 C 0.2000(7) 0.9835(5) 0.6765(4) 0.0458(13) Uani 1 1 d . . .
H9A H 0.1775 0.9883 0.7418 0.055 Uiso 1 1 calc R . .
C10 C 0.2490(6) 0.8866(4) 0.6282(4) 0.0398(12) Uani 1 1 d . . .
H10A H 0.2603 0.8261 0.6605 0.048 Uiso 1 1 calc R . .
C11 C 0.2809(6) 0.8809(4) 0.5308(4) 0.0341(10) Uani 1 1 d . . .
C12 C 0.3327(6) 0.7870(4) 0.4667(4) 0.0350(11) Uani 1 1 d . . .
C13 C 0.3691(7) 0.6799(4) 0.4798(4) 0.0448(13) Uani 1 1 d . . .
H13A H 0.3645 0.6484 0.5367 0.054 Uiso 1 1 calc R . .
C14 C 0.4124(7) 0.6327(5) 0.3913(4) 0.0486(13) Uani 1 1 d . . .
H14A H 0.4423 0.5610 0.3762 0.058 Uiso 1 1 calc R . .
C15 C 0.6329(6) 0.5531(4) 0.1794(3) 0.0328(10) Uani 1 1 d . . .
C16 C 0.6280(7) 0.4642(4) 0.2316(4) 0.0405(12) Uani 1 1 d . . .
H16A H 0.5252 0.4128 0.2278 0.049 Uiso 1 1 calc R . .
C17 C 0.7752(8) 0.4517(5) 0.2892(4) 0.0520(14) Uani 1 1 d . . .
H17A H 0.7700 0.3918 0.3238 0.062 Uiso 1 1 calc R . .
C18 C 0.9296(8) 0.5266(5) 0.2961(4) 0.0517(14) Uani 1 1 d . . .
H18A H 1.0266 0.5176 0.3361 0.062 Uiso 1 1 calc R . .
C19 C 0.9410(7) 0.6145(5) 0.2442(4) 0.0451(13) Uani 1 1 d . . .
H19A H 1.0454 0.6638 0.2477 0.054 Uiso 1 1 calc R . .
C20 C 0.7929(6) 0.6287(4) 0.1861(4) 0.0336(10) Uani 1 1 d . . .
C21 C 0.7927(6) 0.7188(4) 0.1291(3) 0.0327(10) Uani 1 1 d . . .
C22 C 0.9278(6) 0.8051(4) 0.1212(4) 0.0408(12) Uani 1 1 d . . .
H22A H 1.0371 0.8105 0.1560 0.049 Uiso 1 1 calc R . .
C23 C 0.8984(7) 0.8818(4) 0.0621(4) 0.0465(13) Uani 1 1 d . . .
H23A H 0.9890 0.9391 0.0571 0.056 Uiso 1 1 calc R . .
C24 C 0.7386(6) 0.8767(4) 0.0097(4) 0.0414(12) Uani 1 1 d . . .
H24A H 0.7204 0.9291 -0.0307 0.050 Uiso 1 1 calc R . .
C25 C 0.6059(6) 0.7912(4) 0.0189(3) 0.0321(10) Uani 1 1 d . . .
C26 C 0.4272(6) 0.7713(4) -0.0277(4) 0.0330(10) Uani 1 1 d . . .
C27 C 0.3364(7) 0.8262(4) -0.0920(4) 0.0424(12) Uani 1 1 d . . .
H27A H 0.3791 0.8894 -0.1181 0.051 Uiso 1 1 calc R . .
C28 C 0.1701(7) 0.7659(5) -0.1077(4) 0.0490(14) Uani 1 1 d . . .
H28A H 0.0777 0.7812 -0.1474 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.36635(17) 0.94778(12) 0.18462(9) 0.0454(3) Uani 1 1 d . . .
Cl2 Cl 0.22332(16) 0.45593(11) 0.11074(10) 0.0463(3) Uani 1 1 d . . .
N1 N 0.2633(5) 0.9695(3) 0.4846(3) 0.0312(8) Uani 1 1 d . . .
N2 N 0.3561(5) 0.8020(3) 0.3744(3) 0.0365(9) Uani 1 1 d . . .
N3 N 0.4049(5) 0.7060(4) 0.3296(3) 0.0432(10) Uani 1 1 d . . .
H3B H 0.4279 0.6940 0.2695 0.052 Uiso 1 1 calc R . .
N4 N 0.6356(5) 0.7163(3) 0.0781(3) 0.0299(8) Uani 1 1 d . . .
N5 N 0.3214(5) 0.6824(3) -0.0071(3) 0.0340(9) Uani 1 1 d . . .
N6 N 0.1645(5) 0.6808(4) -0.0557(3) 0.0435(10) Uani 1 1 d . . .
H6A H 0.0734 0.6323 -0.0538 0.052 Uiso 1 1 calc R . .
Pt1 Pt 0.30977(2) 0.961788(15) 0.346787(13) 0.03094(7) Uani 1 1 d . . .
Pt2 Pt 0.44697(2) 0.593813(14) 0.089964(13) 0.02941(7) 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.5(5) . . ?
C2 C1 Pt1 130.6(4) . . ?
C6 C1 Pt1 111.8(3) . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 C7 123.4(5) . . ?
C1 C6 C7 116.2(4) . . ?
N1 C7 C8 118.1(4) . . ?
N1 C7 C6 112.2(4) . . ?
C8 C7 C6 129.7(5) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 118.9(5) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
N1 C11 C10 119.9(4) . . ?
N1 C11 C12 112.5(4) . . ?
C10 C11 C12 127.6(4) . . ?
N2 C12 C13 109.5(4) . . ?
N2 C12 C11 116.4(4) . . ?
C13 C12 C11 134.1(5) . . ?
C14 C13 C12 105.1(5) . . ?
C14 C13 H13A 127.5 . . ?
C12 C13 H13A 127.5 . . ?
N3 C14 C13 108.7(5) . . ?
N3 C14 H14A 125.7 . . ?
C13 C14 H14A 125.7 . . ?
C16 C15 C20 117.9(4) . . ?
C16 C15 Pt2 130.3(4) . . ?
C20 C15 Pt2 111.7(3) . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 119.0(5) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C19 C20 C15 121.0(4) . . ?
C19 C20 C21 122.9(4) . . ?
C15 C20 C21 116.1(4) . . ?
N4 C21 C22 117.7(4) . . ?
N4 C21 C20 112.9(4) . . ?
C22 C21 C20 129.3(4) . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 121.9(5) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C23 C24 C25 117.9(5) . . ?
C23 C24 H24A 121.1 . . ?
C25 C24 H24A 121.1 . . ?
N4 C25 C24 119.9(4) . . ?
N4 C25 C26 112.9(4) . . ?
C24 C25 C26 127.2(4) . . ?
N5 C26 C27 110.2(4) . . ?
N5 C26 C25 116.2(4) . . ?
C27 C26 C25 133.7(5) . . ?
C28 C27 C26 104.7(5) . . ?
C28 C27 H27A 127.6 . . ?
C26 C27 H27A 127.6 . . ?
N6 C28 C27 108.1(4) . . ?
N6 C28 H28A 125.9 . . ?
C27 C28 H28A 125.9 . . ?
C11 N1 C7 122.5(4) . . ?
C11 N1 Pt1 119.9(3) . . ?
C7 N1 Pt1 117.6(3) . . ?
C12 N2 N3 106.0(4) . . ?
C12 N2 Pt1 113.0(3) . . ?
N3 N2 Pt1 140.9(3) . . ?
C14 N3 N2 110.7(4) . . ?
C14 N3 H3B 124.6 . . ?
N2 N3 H3B 124.6 . . ?
C25 N4 C21 123.1(4) . . ?
C25 N4 Pt2 119.8(3) . . ?
C21 N4 Pt2 117.1(3) . . ?
C26 N5 N6 106.4(4) . . ?
C26 N5 Pt2 113.0(3) . . ?
N6 N5 Pt2 140.6(3) . . ?
N5 N6 C28 110.5(4) . . ?
N5 N6 H6A 124.7 . . ?
C28 N6 H6A 124.7 . . ?
N1 Pt1 C1 82.17(18) . . ?
N1 Pt1 N2 78.18(15) . . ?
C1 Pt1 N2 160.35(19) . . ?
N1 Pt1 Cl1 178.41(11) . . ?
C1 Pt1 Cl1 99.42(15) . . ?
N2 Pt1 Cl1 100.23(11) . . ?
N4 Pt2 C15 82.13(17) . . ?
N4 Pt2 N5 78.08(15) . . ?
C15 Pt2 N5 160.20(17) . . ?
N4 Pt2 Cl2 177.24(11) . . ?
C15 Pt2 Cl2 97.82(14) . . ?
N5 Pt2 Cl2 101.93(11) . . ?
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
C1 C2 1.389(7) . ?
C1 C6 1.434(7) . ?
C1 Pt1 1.992(5) . ?
C2 C3 1.381(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.389(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.448(7) . ?
C7 N1 1.371(6) . ?
C7 C8 1.382(7) . ?
C8 C9 1.388(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.379(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(7) . ?
C10 H10A 0.9300 . ?
C11 N1 1.355(6) . ?
C11 C12 1.457(7) . ?
C12 N2 1.343(6) . ?
C12 C13 1.409(7) . ?
C13 C14 1.358(8) . ?
C13 H13A 0.9300 . ?
C14 N3 1.333(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(6) . ?
C15 C20 1.422(6) . ?
C15 Pt2 1.997(5) . ?
C16 C17 1.385(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.375(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.401(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.449(6) . ?
C21 N4 1.357(6) . ?
C21 C22 1.395(7) . ?
C22 C23 1.367(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.375(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.382(6) . ?
C24 H24A 0.9300 . ?
C25 N4 1.349(6) . ?
C25 C26 1.457(6) . ?
C26 N5 1.342(6) . ?
C26 C27 1.402(7) . ?
C27 C28 1.376(7) . ?
C27 H27A 0.9300 . ?
C28 N6 1.349(7) . ?
C28 H28A 0.9300 . ?
Cl1 Pt1 2.3104(13) . ?
Cl2 Pt2 2.3110(12) . ?
N1 Pt1 1.964(4) . ?
N2 N3 1.354(5) . ?
N2 Pt1 2.112(4) . ?
N3 H3B 0.8600 . ?
N4 Pt2 1.966(3) . ?
N5 N6 1.347(5) . ?
N5 Pt2 2.117(4) . ?
N6 H6A 0.8600 . ?
