#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304639.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_4304639
loop_
_publ_author_name
'Juan Forniés'
'Ana García'
'Elena Lalinde'
'M. Teresa Moreno'
_publ_section_title
;
Luminescent One- And Two-Dimensional Extended Structures and a Loosely
Associated Dimer Based on Platinum(II)-Thallium(I) Backbones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3651
_journal_page_last               3660
_journal_paper_doi               10.1021/ic702180c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C14 F10 N2 O Pt Tl2'
_chemical_formula_weight         1005.99
_chemical_name_common            ana326
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.0430(6)
_cell_length_b                   26.0430(6)
_cell_length_c                   12.2720(3)
_cell_measurement_reflns_used    5193
_cell_measurement_temperature    173.0(10)
_cell_volume                     8323.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0155683
_diffrn_orient_matrix_UB_12      -0.0295266
_diffrn_orient_matrix_UB_13      -0.0402755
_diffrn_orient_matrix_UB_21      -0.0331886
_diffrn_orient_matrix_UB_22      -0.0191408
_diffrn_orient_matrix_UB_23      0.0054203
_diffrn_orient_matrix_UB_31      -0.0114246
_diffrn_orient_matrix_UB_32      0.0153682
_diffrn_orient_matrix_UB_33      -0.0706295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4970
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    22.25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.825
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+130.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3710
_reflns_number_total             4970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702180c-file001_3.cif
_cod_data_source_block           complex{5.H2O}n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      'I 41/a'
_cod_database_code               4304639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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 0.141075(13) 0.061313(14) 0.13165(3) 0.04474(11) Uani 1 1 d . . .
Tl1 Tl 0.212352(16) 0.136251(17) 0.25667(4) 0.06364(13) Uani 1 1 d . . .
Tl2 Tl 0.334871(15) 0.024180(18) 0.00723(3) 0.06261(13) Uani 1 1 d . . .
N1 N 0.2391(3) 0.0624(4) -0.0155(7) 0.064(2) Uani 1 1 d . . .
N2 N 0.1885(4) -0.0263(3) 0.2780(7) 0.065(2) Uani 1 1 d . . .
C1 C 0.2027(4) 0.0617(4) 0.0363(8) 0.049(2) Uani 1 1 d . . .
C2 C 0.1716(4) 0.0073(4) 0.2235(7) 0.052(2) Uani 1 1 d . . .
C3 C 0.1088(3) 0.1170(4) 0.0330(9) 0.053(2) Uani 1 1 d . . .
C4 C 0.0996(5) 0.1090(5) -0.0774(10) 0.074(3) Uani 1 1 d . . .
C5 C 0.0800(6) 0.1457(5) -0.1458(11) 0.090(4) Uani 1 1 d . . .
C6 C 0.0711(6) 0.1936(6) -0.1043(13) 0.095(4) Uani 1 1 d . . .
C7 C 0.0792(5) 0.2041(4) 0.0025(13) 0.081(4) Uani 1 1 d . . .
C8 C 0.0986(4) 0.1668(4) 0.0686(9) 0.059(3) Uani 1 1 d . . .
C9 C 0.0774(3) 0.0604(3) 0.2307(7) 0.045(2) Uani 1 1 d . . .
C10 C 0.0806(4) 0.0715(4) 0.3396(8) 0.056(2) Uani 1 1 d . . .
C11 C 0.0397(4) 0.0680(5) 0.4130(9) 0.069(3) Uani 1 1 d . . .
C12 C -0.0070(4) 0.0534(5) 0.3740(11) 0.073(3) Uani 1 1 d . . .
C13 C -0.0125(4) 0.0422(4) 0.2667(11) 0.066(3) Uani 1 1 d . . .
C14 C 0.0285(4) 0.0458(4) 0.1973(9) 0.054(2) Uani 1 1 d . . .
F4 F 0.1091(4) 0.0623(3) -0.1205(5) 0.098(2) Uani 1 1 d . . .
F5 F 0.0717(5) 0.1348(4) -0.2517(7) 0.146(4) Uani 1 1 d . . .
F6 F 0.0534(4) 0.2308(4) -0.1746(10) 0.160(5) Uani 1 1 d . . .
F7 F 0.0702(3) 0.2512(3) 0.0404(9) 0.123(3) Uani 1 1 d . . .
F8 F 0.1087(2) 0.1799(2) 0.1734(6) 0.0752(18) Uani 1 1 d . . .
F10 F 0.1262(2) 0.0858(3) 0.3857(5) 0.0803(19) Uani 1 1 d . . .
F11 F 0.0465(3) 0.0785(4) 0.5196(6) 0.116(3) Uani 1 1 d . . .
F12 F -0.0473(3) 0.0499(4) 0.4443(7) 0.113(3) Uani 1 1 d . . .
F13 F -0.0584(2) 0.0279(3) 0.2286(7) 0.099(2) Uani 1 1 d . . .
F14 F 0.0201(2) 0.0346(3) 0.0919(5) 0.0762(18) Uani 1 1 d . . .
O1 O 0.1584(13) 0.2001(11) 0.451(4) 0.44(3) 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
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'
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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 Pt1 C1 90.8(4) . . ?
C2 Pt1 C9 88.8(4) . . ?
C1 Pt1 C9 179.6(4) . . ?
C2 Pt1 C3 178.9(4) . . ?
C1 Pt1 C3 88.8(4) . . ?
C9 Pt1 C3 91.5(4) . . ?
C2 Pt1 Tl1 77.3(3) . 7_444 ?
C1 Pt1 Tl1 84.1(3) . 7_444 ?
C9 Pt1 Tl1 95.6(3) . 7_444 ?
C3 Pt1 Tl1 101.6(3) . 7_444 ?
C2 Pt1 Tl1 85.7(3) . . ?
C1 Pt1 Tl1 78.7(3) . . ?
C9 Pt1 Tl1 101.4(3) . . ?
C3 Pt1 Tl1 95.2(3) . . ?
Tl1 Pt1 Tl1 155.639(18) 7_444 . ?
Pt1 Tl1 Pt1 126.988(19) 4 . ?
N1 Tl2 N2 78.1(3) . 7_444 ?
C1 N1 Tl2 134.7(8) . . ?
C2 N2 Tl2 131.9(8) . 4 ?
N1 C1 Pt1 177.6(9) . . ?
N2 C2 Pt1 177.8(9) . . ?
C4 C3 C8 114.2(9) . . ?
C4 C3 Pt1 122.4(8) . . ?
C8 C3 Pt1 123.2(8) . . ?
F4 C4 C5 117.1(11) . . ?
F4 C4 C3 119.0(10) . . ?
C5 C4 C3 123.9(12) . . ?
F5 C5 C4 120.3(13) . . ?
F5 C5 C6 121.5(12) . . ?
C4 C5 C6 118.1(13) . . ?
C7 C6 C5 121.1(12) . . ?
C7 C6 F6 121.1(15) . . ?
C5 C6 F6 117.8(15) . . ?
F7 C7 C6 119.7(13) . . ?
F7 C7 C8 120.9(13) . . ?
C6 C7 C8 119.3(12) . . ?
F8 C8 C7 117.2(10) . . ?
F8 C8 C3 119.6(9) . . ?
C7 C8 C3 123.2(11) . . ?
C10 C9 C14 113.7(9) . . ?
C10 C9 Pt1 121.6(7) . . ?
C14 C9 Pt1 124.6(7) . . ?
F10 C10 C9 121.0(8) . . ?
F10 C10 C11 114.4(9) . . ?
C9 C10 C11 124.6(9) . . ?
F11 C11 C12 121.0(10) . . ?
F11 C11 C10 120.8(10) . . ?
C12 C11 C10 118.2(11) . . ?
C13 C12 F12 121.3(11) . . ?
C13 C12 C11 119.8(10) . . ?
F12 C12 C11 118.9(12) . . ?
F13 C13 C12 119.6(11) . . ?
F13 C13 C14 120.0(11) . . ?
C12 C13 C14 120.4(10) . . ?
F14 C14 C13 117.2(9) . . ?
F14 C14 C9 119.5(9) . . ?
C13 C14 C9 123.3(10) . . ?
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 C2 1.971(10) . ?
Pt1 C1 1.987(10) . ?
Pt1 C9 2.057(9) . ?
Pt1 C3 2.067(9) . ?
Pt1 Tl1 3.0824(5) 7_444 ?
Pt1 Tl1 3.0997(5) . ?
Tl1 Pt1 3.0824(5) 4 ?
Tl2 N1 2.699(9) . ?
Tl2 N2 2.714(9) 7_444 ?
N1 C1 1.142(12) . ?
N2 C2 1.185(12) . ?
N2 Tl2 2.714(9) 4 ?
C3 C4 1.392(15) . ?
C3 C8 1.395(14) . ?
C4 F4 1.349(13) . ?
C4 C5 1.369(16) . ?
C5 F5 1.347(15) . ?
C5 C6 1.37(2) . ?
C6 C7 1.356(19) . ?
C6 F6 1.376(15) . ?
C7 F7 1.331(14) . ?
C7 C8 1.362(16) . ?
C8 F8 1.356(12) . ?
C9 C10 1.370(13) . ?
C9 C14 1.389(12) . ?
C10 F10 1.366(11) . ?
C10 C11 1.397(14) . ?
C11 F11 1.348(13) . ?
C11 C12 1.362(16) . ?
C12 C13 1.356(17) . ?
C12 F12 1.361(12) . ?
C13 F13 1.337(12) . ?
C13 C14 1.370(15) . ?
C14 F14 1.344(12) . ?
