#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:25:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179663 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/16/4511606.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_4511606
loop_
_publ_author_name
'Halevas, E.'
'Hatzidimitriou, A.'
'Bertmer, M.'
'Vangelis, A. A.'
'Antzara, A.'
'Mateescu, C.'
'Salifoglou, A.'
_publ_section_title
;
 Structure Lattice-Dimensionality and Spectroscopic Property Correlations
 in Novel Binary and Ternary Materials of Group 13 Elements with
 α-Hydroxycarboxylic Benzilic Acid and Phenanthroline
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4041
_journal_paper_doi               10.1021/cg500638z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C52 H38 N4 O6 Tl2'
_chemical_formula_sum            'C52 H38 N4 O6 Tl2'
_chemical_formula_weight         1223.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 112.885(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2273(6)
_cell_length_b                   17.5817(9)
_cell_length_c                   11.7154(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2130.53(19)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19119
_diffrn_reflns_theta_full        28.318
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.613
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.170
_refine_diff_density_max         3.12
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.0001581
_refine_ls_shift/su_mean         0.0000052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1222
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1019
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3831
_reflns_number_total             5272
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.06
_oxford_diffrn_Wilson_scale      261.00
_oxford_refine_ls_r_factor_ref   0.0523
_oxford_refine_ls_scale          0.09457(3)
_oxford_reflns_number_all        5257
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            cg500638z_si_011.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511601--4511607.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4511606
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE O   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Tl1 Tl 0.57405(4) 0.05473(2) 0.18736(3) 0.0435 1.0000 Uani .
O1 O 0.3711(6) 0.0557(5) -0.0560(7) 0.0562 1.0000 Uani .
O2 O 0.2898(8) 0.1134(5) 0.0664(6) 0.0626 1.0000 Uani .
O3 O 0.0537(7) 0.1017(4) -0.0793(6) 0.0466 1.0000 Uani .
N1 N 0.6520(7) -0.0012(5) 0.4367(7) 0.0371 1.0000 Uani .
N2 N 0.4631(7) -0.0746(4) 0.2440(6) 0.0368 1.0000 Uani .
C1 C 0.1407(8) 0.0831(5) -0.1373(7) 0.0290 1.0000 Uani .
C2 C 0.2803(10) 0.0843(5) -0.0341(7) 0.0367 1.0000 Uani .
C3 C 0.1261(8) 0.1425(5) -0.2376(7) 0.0284 1.0000 Uani .
C4 C 0.2227(10) 0.1561(6) -0.2809(9) 0.0456 1.0000 Uani .
C5 C 0.2029(12) 0.2086(7) -0.3756(11) 0.0582 1.0000 Uani .
C6 C 0.0879(13) 0.2485(6) -0.4253(10) 0.0580 1.0000 Uani .
C7 C -0.0066(11) 0.2356(6) -0.3825(9) 0.0524 1.0000 Uani .
C8 C 0.0118(10) 0.1829(5) -0.2881(9) 0.0423 1.0000 Uani .
C9 C 0.1090(8) 0.0033(5) -0.1896(8) 0.0294 1.0000 Uani .
C10 C 0.0952(8) -0.0170(5) -0.3087(8) 0.0355 1.0000 Uani .
C11 C 0.0605(10) -0.0910(6) -0.3528(9) 0.0436 1.0000 Uani .
C12 C 0.0431(11) -0.1453(6) -0.2760(10) 0.0508 1.0000 Uani .
C13 C 0.0564(11) -0.1261(6) -0.1587(9) 0.0486 1.0000 Uani .
C14 C 0.0893(8) -0.0528(6) -0.1146(7) 0.0370 1.0000 Uani .
C15 C 0.7401(9) 0.0352(6) 0.5314(9) 0.0465 1.0000 Uani .
C16 C 0.7791(9) 0.0125(7) 0.6545(9) 0.0471 1.0000 Uani .
C17 C 0.7252(9) -0.0506(7) 0.6815(7) 0.0463 1.0000 Uani .
C18 C 0.6302(9) -0.0914(6) 0.5847(8) 0.0383 1.0000 Uani .
C19 C 0.5678(11) -0.1564(6) 0.6061(10) 0.0491 1.0000 Uani .
C20 C 0.4758(11) -0.1931(6) 0.5123(11) 0.0532 1.0000 Uani .
C21 C 0.4373(9) -0.1671(6) 0.3868(10) 0.0429 1.0000 Uani .
C22 C 0.3387(11) -0.2016(6) 0.2862(11) 0.0541 1.0000 Uani .
C23 C 0.3046(11) -0.1726(7) 0.1720(11) 0.0567 1.0000 Uani .
C24 C 0.3702(10) -0.1086(7) 0.1541(10) 0.0491 1.0000 Uani .
C25 C 0.4972(8) -0.1022(5) 0.3613(8) 0.0331 1.0000 Uani .
C26 C 0.5968(8) -0.0635(6) 0.4624(7) 0.0334 1.0000 Uani .
H31 H 0.1051 0.1132 -0.0095 0.0679 1.0000 Uiso R
H41 H 0.3005 0.1299 -0.2476 0.0548 1.0000 Uiso R
H51 H 0.2674 0.2166 -0.4056 0.0670 1.0000 Uiso R
H61 H 0.0749 0.2841 -0.4878 0.0730 1.0000 Uiso R
H71 H -0.0837 0.2621 -0.4166 0.0630 1.0000 Uiso R
H81 H -0.0537 0.1744 -0.2595 0.0511 1.0000 Uiso R
H101 H 0.1088 0.0194 -0.3603 0.0420 1.0000 Uiso R
H111 H 0.0485 -0.1034 -0.4340 0.0520 1.0000 Uiso R
H121 H 0.0219 -0.1949 -0.3043 0.0621 1.0000 Uiso R
H131 H 0.0434 -0.1628 -0.1074 0.0600 1.0000 Uiso R
H141 H 0.0990 -0.0410 -0.0344 0.0439 1.0000 Uiso R
H151 H 0.7780 0.0785 0.5141 0.0539 1.0000 Uiso R
H161 H 0.8415 0.0402 0.7170 0.0549 1.0000 Uiso R
H171 H 0.7500 -0.0668 0.7629 0.0570 1.0000 Uiso R
H191 H 0.5912 -0.1741 0.6869 0.0589 1.0000 Uiso R
H201 H 0.4358 -0.2356 0.5286 0.0661 1.0000 Uiso R
H221 H 0.2978 -0.2446 0.2988 0.0630 1.0000 Uiso R
H231 H 0.2377 -0.1943 0.1052 0.0671 1.0000 Uiso R
H241 H 0.3466 -0.0892 0.0745 0.0580 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tl -2.8358 9.6688 27.5446 0.6551 19.1584 8.7075 15.5380 1.9635 5.5259 45.8149
13.1746 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 2_655 Tl1 O1 73.0(2) yes
O1 2_655 Tl1 N1 106.7(2) yes
O1 . Tl1 N1 145.0(2) yes
O1 2_655 Tl1 N2 76.8(2) yes
O1 . Tl1 N2 89.2(2) yes
N1 . Tl1 N2 57.9(2) yes
Tl1 2_655 O1 Tl1 107.0(2) yes
Tl1 2_655 O1 C2 142.6(6) yes
Tl1 . O1 C2 101.2(5) yes
C1 . O3 H31 100.6 no
Tl1 . N1 C15 121.2(6) yes
Tl1 . N1 C26 121.3(5) yes
C15 . N1 C26 117.5(8) yes
Tl1 . N2 C24 118.2(7) yes
Tl1 . N2 C25 123.5(6) yes
C24 . N2 C25 118.3(9) yes
O3 . C1 C2 107.1(7) yes
O3 . C1 C3 108.7(7) yes
C2 . C1 C3 111.1(7) yes
O3 . C1 C9 107.9(7) yes
C2 . C1 C9 109.4(7) yes
C3 . C1 C9 112.4(6) yes
C1 . C2 O1 119.2(8) yes
C1 . C2 O2 115.3(9) yes
O1 . C2 O2 125.5(9) yes
C1 . C3 C4 122.2(8) yes
C1 . C3 C8 118.9(8) yes
C4 . C3 C8 118.9(8) yes
C3 . C4 C5 120.0(10) yes
C3 . C4 H41 120.2 no
C5 . C4 H41 119.8 no
C4 . C5 C6 120.3(11) yes
C4 . C5 H51 119.6 no
C6 . C5 H51 120.1 no
C5 . C6 C7 119.7(10) yes
C5 . C6 H61 120.5 no
C7 . C6 H61 119.8 no
C6 . C7 C8 120.5(10) yes
C6 . C7 H71 119.4 no
C8 . C7 H71 120.1 no
C7 . C8 C3 120.4(10) yes
C7 . C8 H81 119.8 no
C3 . C8 H81 119.7 no
C1 . C9 C10 124.1(8) yes
C1 . C9 C14 118.0(7) yes
C10 . C9 C14 117.9(8) yes
C9 . C10 C11 121.1(9) yes
C9 . C10 H101 119.5 no
C11 . C10 H101 119.4 no
C10 . C11 C12 119.6(9) yes
C10 . C11 H111 120.2 no
C12 . C11 H111 120.2 no
C11 . C12 C13 119.9(10) yes
C11 . C12 H121 119.9 no
C13 . C12 H121 120.2 no
C12 . C13 C14 121.0(9) yes
C12 . C13 H131 119.8 no
C14 . C13 H131 119.3 no
C9 . C14 C13 120.5(8) yes
C9 . C14 H141 119.7 no
C13 . C14 H141 119.8 no
N1 . C15 C16 124.0(10) yes
N1 . C15 H151 117.8 no
C16 . C15 H151 118.2 no
C15 . C16 C17 119.1(9) yes
C15 . C16 H161 120.2 no
C17 . C16 H161 120.7 no
C16 . C17 C18 119.5(8) yes
C16 . C17 H171 120.5 no
C18 . C17 H171 119.9 no
C17 . C18 C19 122.7(9) yes
C17 . C18 C26 117.1(9) yes
C19 . C18 C26 120.2(9) yes
C18 . C19 C20 121.3(9) yes
C18 . C19 H191 119.1 no
C20 . C19 H191 119.6 no
C19 . C20 C21 120.9(10) yes
C19 . C20 H201 119.8 no
C21 . C20 H201 119.3 no
C20 . C21 C22 123.2(10) yes
C20 . C21 C25 119.7(9) yes
C22 . C21 C25 117.1(9) yes
C21 . C22 C23 120.0(11) yes
C21 . C22 H221 119.9 no
C23 . C22 H221 120.2 no
C22 . C23 C24 119.4(10) yes
C22 . C23 H231 120.5 no
C24 . C23 H231 120.1 no
C23 . C24 N2 123.3(10) yes
C23 . C24 H241 118.8 no
N2 . C24 H241 117.9 no
C21 . C25 N2 122.0(9) yes
C21 . C25 C26 119.1(8) yes
N2 . C25 C26 118.9(8) yes
C25 . C26 C18 118.8(9) yes
C25 . C26 N1 118.4(7) yes
C18 . C26 N1 122.8(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tl1 O1 2_655 2.693(8) yes
Tl1 O1 . 2.875(7) yes
Tl1 N1 . 2.876(7) yes
Tl1 N2 . 2.794(8) yes
O1 C2 . 1.249(12) yes
O2 C2 . 1.249(11) yes
O3 C1 . 1.428(10) yes
O3 H31 . 0.822 no
N1 C15 . 1.329(12) yes
N1 C26 . 1.351(12) yes
N2 C24 . 1.304(12) yes
N2 C25 . 1.365(11) yes
C1 C2 . 1.563(12) yes
C1 C3 . 1.533(11) yes
C1 C9 . 1.518(12) yes
C3 C4 . 1.385(13) yes
C3 C8 . 1.382(12) yes
C4 C5 . 1.393(14) yes
C4 H41 . 0.929 no
C5 C6 . 1.383(17) yes
C5 H51 . 0.931 no
C6 C7 . 1.358(16) yes
C6 H61 . 0.932 no
C7 C8 . 1.395(13) yes
C7 H71 . 0.925 no
C8 H81 . 0.931 no
C9 C10 . 1.388(12) yes
C9 C14 . 1.395(12) yes
C10 C11 . 1.398(13) yes
C10 H101 . 0.934 no
C11 C12 . 1.377(14) yes
C11 H111 . 0.933 no
C12 C13 . 1.365(14) yes
C12 H121 . 0.930 no
C13 C14 . 1.384(14) yes
C13 H131 . 0.930 no
C14 H141 . 0.927 no
C15 C16 . 1.392(14) yes
C15 H151 . 0.933 no
C16 C17 . 1.358(15) yes
C16 H161 . 0.930 no
C17 C18 . 1.414(14) yes
C17 H171 . 0.928 no
C18 C19 . 1.413(14) yes
C18 C26 . 1.420(11) yes
C19 C20 . 1.345(16) yes
C19 H191 . 0.931 no
C20 C21 . 1.436(14) yes
C20 H201 . 0.929 no
C21 C22 . 1.403(14) yes
C21 C25 . 1.414(13) yes
C22 C23 . 1.342(16) yes
C22 H221 . 0.926 no
C23 C24 . 1.404(16) yes
C23 H231 . 0.930 no
C24 H241 . 0.930 no
C25 C26 . 1.444(12) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O3 H31 O2 . 132.7(3) 0.822 1.912 2.542(15) yes
C4 H41 O1 . 124.5(3) 0.929 2.446 3.070(15) yes
C7 H71 O2 4_454 149.0(3) 0.925 2.574 3.401(15) yes
C17 H171 O2 2_656 153.9(3) 0.928 2.360 3.219(15) yes
