#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:25:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180038 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033285.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_7033285
loop_
_publ_author_name
'Kumar, Vinod'
'Singh, Vikram'
'Gupta, Ajit N.'
'Drew, Michael G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Intermolecular Tl···H-C anagostic interactions in
 luminescent pyridyl functionalized thallium(I) dithiocarbamates.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1716
_journal_page_last               1723
_journal_paper_doi               10.1039/c4dt03032j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C18 H17 Fe N2 S2 Tl'
_chemical_formula_weight         585.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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                   9.6634(8)
_cell_length_b                   10.5339(14)
_cell_length_c                   37.350(4)
_cell_measurement_reflns_used    25154
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.06
_cell_volume                     3802.0(7)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            25154
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    9.450
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.437
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                3740
_reflns_number_total             5537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03032j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7033282--7033285.cif.'
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               7033285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, 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
Tl Tl 0.33487(3) 0.58713(3) 0.508376(9) 0.04309(12) Uani 1 1 d .
Fe1 Fe 0.36467(9) 0.47531(9) 0.69647(3) 0.0317(2) Uani 1 1 d .
S11 S 0.52787(16) 0.49951(14) 0.56822(5) 0.0313(3) Uani 1 1 d .
S13 S 0.38115(17) 0.30890(17) 0.52387(5) 0.0362(4) Uani 1 1 d .
C43 C 0.2679(6) 0.4681(6) 0.64775(18) 0.0314(14) Uani 1 1 d .
H43 H 0.2755 0.5265 0.6292 0.038 Uiso 1 1 calc R
C44 C 0.1695(6) 0.4709(7) 0.6758(2) 0.0365(16) Uani 1 1 d .
H44 H 0.1009 0.5320 0.6787 0.044 Uiso 1 1 calc R
C45 C 0.1923(6) 0.3653(7) 0.6988(2) 0.0372(16) Uani 1 1 d .
H45 H 0.1430 0.3463 0.7195 0.045 Uiso 1 1 calc R
C46 C 0.3044(6) 0.2943(6) 0.68437(19) 0.0348(15) Uani 1 1 d .
H46 H 0.3391 0.2189 0.6937 0.042 Uiso 1 1 calc R
C42 C 0.3546(5) 0.3579(6) 0.65325(16) 0.0245(12) Uani 1 1 d .
C41 C 0.4721(6) 0.3184(6) 0.62946(16) 0.0266(12) Uani 1 1 d .
H41A H 0.5375 0.3879 0.6274 0.032 Uiso 1 1 calc R
H41B H 0.5198 0.2469 0.6402 0.032 Uiso 1 1 calc R
N14 N 0.4237(4) 0.2827(4) 0.59357(14) 0.0228(10) Uani 1 1 d .
C12 C 0.4415(5) 0.3564(5) 0.56455(16) 0.0229(12) Uani 1 1 d .
C31 C 0.3408(5) 0.1656(5) 0.59271(17) 0.0236(12) Uani 1 1 d .
H31A H 0.2755 0.1710 0.5730 0.028 Uiso 1 1 calc R
H31B H 0.2880 0.1598 0.6147 0.028 Uiso 1 1 calc R
C32 C 0.4257(6) 0.0453(6) 0.58842(17) 0.0279(13) Uani 1 1 d .
C37 C 0.5489(6) 0.0441(6) 0.56933(18) 0.0326(14) Uani 1 1 d .
H37 H 0.5815 0.1203 0.5600 0.039 Uiso 1 1 calc R
N36 N 0.6232(6) -0.0613(5) 0.56365(18) 0.0393(14) Uani 1 1 d .
C35 C 0.5727(7) -0.1704(7) 0.5764(2) 0.0447(18) Uani 1 1 d .
H35 H 0.6210 -0.2450 0.5718 0.054 Uiso 1 1 calc R
C34 C 0.4530(7) -0.1776(6) 0.5960(2) 0.0439(18) Uani 1 1 d .
H34 H 0.4228 -0.2552 0.6049 0.053 Uiso 1 1 calc R
C33 C 0.3778(7) -0.0687(6) 0.6023(2) 0.0375(16) Uani 1 1 d .
H33 H 0.2966 -0.0716 0.6157 0.045 Uiso 1 1 calc R
C51 C 0.5676(8) 0.5224(10) 0.7023(2) 0.060(3) Uani 1 1 d .
H51 H 0.6396 0.4967 0.6874 0.072 Uiso 1 1 calc R
C52 C 0.5209(8) 0.4575(9) 0.7332(2) 0.058(2) Uani 1 1 d .
H52 H 0.5559 0.3820 0.7423 0.070 Uiso 1 1 calc R
C53 C 0.4089(7) 0.5311(9) 0.7475(2) 0.054(2) Uani 1 1 d .
H53 H 0.3588 0.5114 0.7680 0.064 Uiso 1 1 calc R
C54 C 0.3876(9) 0.6359(8) 0.7260(3) 0.058(2) Uani 1 1 d .
H54 H 0.3202 0.6978 0.7294 0.069 Uiso 1 1 calc R
C55 C 0.4864(10) 0.6330(9) 0.6977(3) 0.065(3) Uani 1 1 d .
H55 H 0.4959 0.6928 0.6795 0.077 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'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 '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
N36 Tl S13 82.99(11) 8_565 .
N36 Tl S11 83.23(13) 8_565 .
S13 Tl S11 58.41(4) . .
N36 Tl S13 154.37(13) 8_565 5_666
S13 Tl S13 106.14(4) . 5_666
S11 Tl S13 81.65(4) . 5_666
N36 Tl S11 150.89(13) 8_565 5_666
S13 Tl S11 80.64(4) . 5_666
S11 Tl S11 107.88(4) . 5_666
S13 Tl S11 54.48(4) 5_666 5_666
N36 Tl S13 83.27(12) 8_565 4_556
S13 Tl S13 146.73(3) . 4_556
S11 Tl S13 148.52(5) . 4_556
S13 Tl S13 99.24(3) 5_666 4_556
S11 Tl S13 97.59(4) 5_666 4_556
C45 Fe1 C54 122.8(3) . .
C45 Fe1 C51 157.7(4) . .
C54 Fe1 C51 68.5(4) . .
C45 Fe1 C42 69.4(3) . .
C54 Fe1 C42 160.3(3) . .
C51 Fe1 C42 106.2(3) . .
C45 Fe1 C55 159.8(4) . .
C54 Fe1 C55 41.0(3) . .
C51 Fe1 C55 40.7(4) . .
C42 Fe1 C55 122.7(3) . .
C45 Fe1 C44 40.9(3) . .
C54 Fe1 C44 109.0(3) . .
C51 Fe1 C44 159.7(4) . .
C42 Fe1 C44 69.0(2) . .
C55 Fe1 C44 124.2(4) . .
C45 Fe1 C53 107.2(3) . .
C54 Fe1 C53 39.6(3) . .
C51 Fe1 C53 68.2(3) . .
C42 Fe1 C53 157.8(3) . .
C55 Fe1 C53 67.8(4) . .
C44 Fe1 C53 123.7(3) . .
C45 Fe1 C46 40.9(2) . .
C54 Fe1 C46 158.1(3) . .
C51 Fe1 C46 121.7(3) . .
C42 Fe1 C46 40.9(2) . .
C55 Fe1 C46 158.5(3) . .
C44 Fe1 C46 68.4(3) . .
C53 Fe1 C46 122.3(3) . .
C45 Fe1 C43 69.1(3) . .
C54 Fe1 C43 124.3(3) . .
C51 Fe1 C43 122.9(3) . .
C42 Fe1 C43 41.5(2) . .
C55 Fe1 C43 108.3(3) . .
C44 Fe1 C43 40.5(3) . .
C53 Fe1 C43 159.5(3) . .
C46 Fe1 C43 68.8(3) . .
C45 Fe1 C52 121.6(4) . .
C54 Fe1 C52 68.4(4) . .
C51 Fe1 C52 40.6(3) . .
C42 Fe1 C52 120.7(3) . .
C55 Fe1 C52 68.5(4) . .
C44 Fe1 C52 159.0(4) . .
C53 Fe1 C52 41.1(3) . .
C46 Fe1 C52 105.8(3) . .
C43 Fe1 C52 158.1(3) . .
C12 S11 Tl 84.9(2) . .
C12 S11 Tl 83.3(2) . 5_666
Tl S11 Tl 72.12(4) . 5_666
C12 S13 Tl 86.4(2) . .
C12 S13 Tl 86.63(18) . 5_666
Tl S13 Tl 73.86(4) . 5_666
C12 S13 Tl 137.6(2) . 4_546
Tl S13 Tl 120.96(5) . 4_546
Tl S13 Tl 129.67(6) 5_666 4_546
C44 C43 C42 107.5(6) . .
C44 C43 Fe1 69.4(4) . .
C42 C43 Fe1 68.8(3) . .
C43 C44 C45 109.1(5) . .
C43 C44 Fe1 70.1(3) . .
C45 C44 Fe1 69.2(4) . .
C44 C45 C46 107.5(6) . .
C44 C45 Fe1 69.8(4) . .
C46 C45 Fe1 70.1(3) . .
C45 C46 C42 108.7(6) . .
C45 C46 Fe1 69.0(4) . .
C42 C46 Fe1 69.2(3) . .
C46 C42 C43 107.2(5) . .
C46 C42 C41 127.6(5) . .
C43 C42 C41 125.2(6) . .
C46 C42 Fe1 69.9(4) . .
C43 C42 Fe1 69.7(4) . .
C41 C42 Fe1 127.0(4) . .
N14 C41 C42 111.8(5) . .
C12 N14 C41 123.2(5) . .
C12 N14 C31 122.4(5) . .
C41 N14 C31 114.1(5) . .
N14 C12 S13 120.4(4) . .
N14 C12 S11 120.1(5) . .
S13 C12 S11 119.5(3) . .
N14 C31 C32 114.1(4) . .
C33 C32 C37 118.0(6) . .
C37 C32 C31 121.7(6) . .
C33 C32 C31 120.2(5) . .
N36 C37 C32 123.3(6) . .
C35 N36 C37 117.4(6) . .
C35 N36 Tl 115.3(4) . 8_665
C37 N36 Tl 124.4(5) . 8_665
N36 C35 C34 123.1(6) . .
C35 C34 C33 119.4(7) . .
C34 C33 C32 118.6(6) . .
C55 C51 C52 108.7(8) . .
C55 C51 Fe1 69.8(5) . .
C52 C51 Fe1 70.2(4) . .
C51 C52 C53 106.5(9) . .
C51 C52 Fe1 69.2(5) . .
C53 C52 Fe1 69.2(4) . .
C54 C53 C52 109.1(8) . .
C54 C53 Fe1 69.8(5) . .
C52 C53 Fe1 69.7(5) . .
C53 C54 C55 108.3(8) . .
C53 C54 Fe1 70.5(5) . .
C55 C54 Fe1 69.7(5) . .
C51 C55 C54 107.4(9) . .
C51 C55 Fe1 69.6(5) . .
C54 C55 Fe1 69.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl N36 2.919(6) 8_565
Tl S13 3.0207(19) .
Tl S11 3.0539(17) .
Tl S13 3.1907(17) 5_666
Tl S11 3.2828(18) 5_666
Tl S13 3.3564(16) 4_556
Tl Tl 3.7345(6) 5_666
Fe1 C45 2.031(6) .
Fe1 C54 2.031(8) .
Fe1 C51 2.034(7) .
Fe1 C42 2.036(6) .
Fe1 C55 2.036(8) .
Fe1 C44 2.038(6) .
Fe1 C53 2.040(8) .
Fe1 C46 2.045(6) .
Fe1 C43 2.047(6) .
Fe1 C52 2.047(8) .
S11 C12 1.728(6) .
S11 Tl 3.2828(18) 5_666
S13 C12 1.703(6) .
S13 Tl 3.1907(17) 5_666
S13 Tl 3.3564(16) 4_546
C43 C44 1.415(9) .
C43 C42 1.446(8) .
C44 C45 1.422(11) .
C45 C46 1.423(9) .
C46 C42 1.427(9) .
C42 C41 1.500(8) .
C41 N14 1.468(8) .
N14 C12 1.345(7) .
N14 C31 1.471(7) .
C31 C32 1.518(8) .
C32 C37 1.388(8) .
C32 C33 1.389(9) .
C37 N36 1.339(8) .
N36 C35 1.336(9) .
N36 Tl 2.919(6) 8_665
C35 C34 1.370(9) .
C34 C33 1.378(9) .
C51 C55 1.414(13) .
C51 C52 1.415(12) .
C52 C53 1.435(11) .
C53 C54 1.381(12) .
C54 C55 1.425(12) .
