#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000796.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_7000796
loop_
_publ_author_name
'Forniés, Juan'
'Fuertes, Sara'
'Martín, Antonio'
'Sicilia, Violeta'
'Gil, Belén'
'Lalinde, Elena'
_publ_section_title
;
 Extended structures containing Pt(ii)--Tl(i) bonds. Effect of these
 interactions on the luminescence of cyclometalated Pt(ii) compounds
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2224
_journal_page_last               2234
_journal_paper_doi               10.1039/b819323a
_journal_year                    2009
_chemical_formula_sum            'C15 H8 N3 Pt Tl'
_chemical_formula_weight         629.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.011(3)
_cell_length_b                   24.373(5)
_cell_length_c                   7.1243(15)
_cell_measurement_reflns_used    873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.21
_cell_volume                     2606.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13237
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    23.061
_exptl_absorpt_correction_T_max  0.232
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0301
_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)+(0.0550P)²+27.8977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                2163
_reflns_number_total             2310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819323a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        2606.5(10)
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7000796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Pt Pt 0.08217(2) 0.431647(14) -0.14382(5) 0.00892(14) Uani 1 1 d . . .
Tl Tl 0.06696(2) 0.382303(15) -0.52688(5) 0.01316(14) Uani 1 1 d . . .
N1 N 0.2887(6) 0.4325(3) -0.1410(11) 0.0193(19) Uani 1 1 d . . .
N2 N 0.0611(5) 0.5455(4) -0.3503(11) 0.0188(19) Uani 1 1 d . . .
N3 N -0.0544(5) 0.4235(3) -0.1134(11) 0.0120(16) Uani 1 1 d . . .
C1 C 0.2111(7) 0.4328(4) -0.1464(11) 0.015(2) Uani 1 1 d . . .
C2 C 0.0713(5) 0.5046(4) -0.2761(12) 0.0106(18) Uani 1 1 d U . .
C3 C 0.0804(6) 0.3580(4) 0.0007(13) 0.014(2) Uani 1 1 d . . .
C4 C 0.1479(6) 0.3255(4) 0.0573(12) 0.0143(19) Uani 1 1 d . . .
H4A H 0.2078 0.3354 0.0309 0.017 Uiso 1 1 calc R . .
C5 C 0.1289(6) 0.2761(4) 0.1569(12) 0.016(2) Uani 1 1 d . . .
H5A H 0.1768 0.2532 0.1951 0.020 Uiso 1 1 calc R . .
C6 C 0.0427(6) 0.2606(4) 0.1992(13) 0.0140(19) Uani 1 1 d . . .
H6A H 0.0313 0.2274 0.2647 0.017 Uiso 1 1 calc R . .
C7 C -0.0289(6) 0.2954(4) 0.1430(11) 0.0112(18) Uani 1 1 d . . .
C8 C -0.1209(6) 0.2818(4) 0.1855(12) 0.0152(19) Uani 1 1 d . . .
H8A H -0.1355 0.2496 0.2539 0.018 Uiso 1 1 calc R . .
C9 C -0.1855(6) 0.3167(4) 0.1243(13) 0.0167(19) Uani 1 1 d U . .
H9A H -0.2459 0.3085 0.1530 0.020 Uiso 1 1 calc R . .
C10 C -0.1670(6) 0.3643(4) 0.0211(12) 0.0130(17) Uani 1 1 d U . .
C11 C -0.2336(6) 0.4019(4) -0.0419(12) 0.0152(18) Uani 1 1 d U . .
H11A H -0.2951 0.3946 -0.0224 0.018 Uiso 1 1 calc R . .
C12 C -0.2063(6) 0.4486(4) -0.1312(12) 0.0150(18) Uani 1 1 d U . .
H12A H -0.2494 0.4751 -0.1674 0.018 Uiso 1 1 calc R . .
C13 C -0.1182(6) 0.4580(4) -0.1695(12) 0.0112(18) Uani 1 1 d . . .
H13A H -0.1020 0.4899 -0.2379 0.013 Uiso 1 1 calc R . .
C14 C -0.0785(6) 0.3775(4) -0.0206(13) 0.012(2) Uani 1 1 d . . .
C15 C -0.0079(6) 0.3431(4) 0.0435(12) 0.0126(19) 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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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 Pt C2 93.6(3) . . ?
C1 Pt C3 91.7(4) . . ?
C2 Pt C3 174.3(3) . . ?
C1 Pt N3 172.8(3) . . ?
C2 Pt N3 93.1(3) . . ?
C3 Pt N3 81.5(3) . . ?
C1 Pt Tl 94.2(2) . . ?
C2 Pt Tl 85.5(3) . . ?
C3 Pt Tl 96.0(3) . . ?
N3 Pt Tl 88.9(2) . . ?
N1 Tl N2 100.4(2) 8_655 5_564 ?
N1 Tl Pt 91.86(18) 8_655 . ?
N2 Tl Pt 94.96(18) 5_564 . ?
C1 N1 Tl 147.2(7) . 8_656 ?
C2 N2 Tl 143.4(7) . 5_564 ?
C13 N3 C14 118.5(8) . . ?
C13 N3 Pt 128.1(6) . . ?
C14 N3 Pt 113.4(6) . . ?
N1 C1 Pt 177.3(8) . . ?
N2 C2 Pt 176.9(8) . . ?
C4 C3 C15 119.4(9) . . ?
C4 C3 Pt 130.5(7) . . ?
C15 C3 Pt 110.1(6) . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 121.8(9) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 118.9(9) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C15 C7 C6 117.8(8) . . ?
C15 C7 C8 120.7(8) . . ?
C6 C7 C8 121.6(8) . . ?
C9 C8 C7 117.9(9) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C8 C9 C10 122.9(9) . . ?
C8 C9 H9A 118.5 . . ?
C10 C9 H9A 118.5 . . ?
C14 C10 C9 119.4(9) . . ?
C14 C10 C11 116.8(9) . . ?
C9 C10 C11 123.8(8) . . ?
C12 C11 C10 118.1(8) . . ?
C12 C11 H11A 121.0 . . ?
C10 C11 H11A 121.0 . . ?
C11 C12 C13 121.4(9) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
N3 C13 C12 121.8(9) . . ?
N3 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
N3 C14 C10 123.3(9) . . ?
N3 C14 C15 116.5(8) . . ?
C10 C14 C15 120.1(9) . . ?
C7 C15 C3 122.5(8) . . ?
C7 C15 C14 118.9(8) . . ?
C3 C15 C14 118.6(8) . . ?
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
Pt C1 1.935(11) . ?
Pt C2 2.020(9) . ?
Pt C3 2.070(10) . ?
Pt N3 2.071(8) . ?
Pt Tl 2.9910(7) . ?
Tl N1 2.617(8) 8_655 ?
Tl N2 2.749(9) 5_564 ?
N1 C1 1.167(13) . ?
N1 Tl 2.617(8) 8_656 ?
N2 C2 1.138(13) . ?
N2 Tl 2.749(9) 5_564 ?
N3 C13 1.336(12) . ?
N3 C14 1.350(12) . ?
C3 C4 1.348(13) . ?
C3 C15 1.408(13) . ?
C4 C5 1.426(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.426(13) . ?
C6 H6A 0.9500 . ?
C7 C15 1.397(13) . ?
C7 C8 1.451(13) . ?
C8 C9 1.362(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.401(14) . ?
C9 H9A 0.9500 . ?
C10 C14 1.399(13) . ?
C10 C11 1.428(13) . ?
C11 C12 1.367(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.370(13) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.428(12) . ?
