#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002978.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_2002978
loop_
_publ_author_name
'Ferguson, George'
'Glidewell, Christopher'
'Lavender, Emma S.'
_publ_section_title
;
Crystal Engineering using Bis-phenols and Tris-phenols.  Complexes
with 1,10-Phenanthroline: Hydrogen-bonded Chains in 4
,4'-Biphenol-1,10-Phenanthroline (1/1) and
4,4'-Sulfonyldiphenol-1,10-Phenanthroline (2/3), \p-\p Stacked Chains
in 4,4'-Thiodiphenol-1,10-Phenanthroline (1/2), and Pairwise-Interwoven
Nets in 1,1,1-Tris(4-hydroxyphenyl)ethane-1,10-Phenanthroline-Methanol
(1/1/1).
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              591
_journal_page_last               600
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C12 H10 O2 S, 2(C12 H8 N2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C36 H26 N4 O2 S'
_chemical_formula_weight         578.69
_chemical_name_common            ?
_chemical_name_systematic
;
4,4'-Thiodiphenol--1,10-phenanthroline (1/2)
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.514(6)
_cell_angle_beta                 95.195(6)
_cell_angle_gamma                95.895(7)
_cell_formula_units_Z            2
_cell_length_a                   7.7342(5)
_cell_length_b                   13.3624(14)
_cell_length_c                   14.9843(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      9.64
_cell_volume                     1429.3(2)
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5184
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        'no decay, variation  0.5'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSORB in NRCVAX (Gabe et al., 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .22
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.0505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                3431
_reflns_number_total             5184
_reflns_threshold_expression     >2\s(I)
_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               2002978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.36375(7) 0.03072(4) 0.13013(4) 0.07258(19) Uani d . 1 . . S
O14 0.99514(15) 0.22322(11) 0.41741(8) 0.0663(4) Uani d . 1 . . O
O24 0.08412(17) 0.30651(13) -0.06518(10) 0.0772(4) Uani d . 1 . . O
C11 0.5529(2) 0.10110(13) 0.21361(12) 0.0538(4) Uani d . 1 . . C
C12 0.5377(2) 0.16396(15) 0.30720(12) 0.0591(5) Uani d . 1 . . C
C13 0.6831(2) 0.20743(15) 0.37570(12) 0.0575(4) Uani d . 1 . . C
C14 0.8485(2) 0.18691(14) 0.35218(11) 0.0515(4) Uani d . 1 . . C
C15 0.8649(2) 0.12613(15) 0.25832(12) 0.0618(5) Uani d . 1 . . C
C16 0.7188(3) 0.08397(15) 0.18996(12) 0.0620(5) Uani d . 1 . . C
C21 0.2941(2) 0.12155(13) 0.07634(10) 0.0483(4) Uani d . 1 . . C
C22 0.1162(2) 0.12248(14) 0.06042(11) 0.0549(4) Uani d . 1 . . C
C23 0.0488(2) 0.18181(15) 0.01042(12) 0.0575(5) Uani d . 1 . . C
C24 0.1594(2) 0.24503(14) -0.02205(11) 0.0531(4) Uani d . 1 . . C
C25 0.3385(2) 0.24510(14) -0.00630(12) 0.0551(4) Uani d . 1 . . C
C26 0.4046(2) 0.18255(14) 0.04110(12) 0.0536(4) Uani d . 1 . . C
N31 0.89380(18) 0.22912(11) 0.58957(10) 0.0525(4) Uani d . 1 . . N
C32 0.84012(19) 0.30006(13) 0.66846(11) 0.0449(4) Uani d . 1 . . C
C33 0.7962(2) 0.27033(14) 0.74569(12) 0.0521(4) Uani d . 1 . . C
C34 0.8110(3) 0.16413(16) 0.73920(15) 0.0684(5) Uani d . 1 . . C
C35 0.8638(3) 0.09403(16) 0.65972(16) 0.0727(6) Uani d . 1 . . C
C36 0.9037(2) 0.13053(15) 0.58673(14) 0.0647(5) Uani d . 1 . . C
C37 0.7403(2) 0.34799(16) 0.82617(12) 0.0598(5) Uani d . 1 . . C
N41 0.87423(17) 0.43519(11) 0.59691(9) 0.0510(3) Uani d . 1 . . N
C42 0.82876(19) 0.40831(13) 0.67189(10) 0.0437(4) Uani d . 1 . . C
C43 0.77184(19) 0.48229(13) 0.75312(11) 0.0480(4) Uani d . 1 . . C
C44 0.7622(2) 0.58675(14) 0.75393(13) 0.0578(5) Uani d . 1 . . C
C45 0.8095(2) 0.61360(15) 0.67954(14) 0.0618(5) Uani d . 1 . . C
C46 0.8647(2) 0.53572(15) 0.60317(13) 0.0576(4) Uani d . 1 . . C
C47 0.7284(2) 0.44886(16) 0.82991(12) 0.0582(5) Uani d . 1 . . C
N51 0.23204(19) 0.43628(13) -0.15447(10) 0.0608(4) Uani d . 1 . . N
C52 0.2832(2) 0.41071(13) -0.24258(12) 0.0487(4) Uani d . 1 . . C
C53 0.3006(2) 0.48535(14) -0.28915(13) 0.0558(4) Uani d . 1 . . C
C54 0.2639(3) 0.58927(17) -0.2404(2) 0.0781(6) Uani d . 1 . . C
C55 0.2102(3) 0.61362(18) -0.1529(2) 0.0868(7) Uani d . 1 . . C
C56 0.1955(3) 0.53514(19) -0.11229(16) 0.0777(6) Uani d . 1 . . C
C57 0.3494(2) 0.45268(18) -0.38288(15) 0.0684(5) Uani d . 1 . . C
N61 0.3047(2) 0.23299(13) -0.24347(12) 0.0657(4) Uani d . 1 . . N
C62 0.3178(2) 0.30195(14) -0.29116(12) 0.0504(4) Uani d . 1 . . C
C63 0.3610(2) 0.27259(15) -0.38517(13) 0.0579(5) Uani d . 1 . . C
C64 0.3883(3) 0.16648(19) -0.43103(17) 0.0796(6) Uani d . 1 . . C
C65 0.3748(3) 0.09661(19) -0.3850(2) 0.0900(7) Uani d . 1 . . C
C66 0.3342(3) 0.13232(18) -0.2912(2) 0.0868(7) Uani d . 1 . . C
C67 0.3761(2) 0.35096(19) -0.42946(14) 0.0698(5) Uani d . 1 . . C
H14 0.9676 0.2467 0.4717 0.099 Uiso calc R 1 . . H
H24 0.1575 0.3326 -0.0901 0.116 Uiso calc R 1 . . H
H12 0.4272 0.1771 0.3242 0.071 Uiso calc R 1 . . H
H13 0.6703 0.2507 0.4380 0.069 Uiso calc R 1 . . H
H15 0.9754 0.1135 0.2411 0.074 Uiso calc R 1 . . H
H16 0.7320 0.0434 0.1270 0.074 Uiso calc R 1 . . H
H22 0.0402 0.0822 0.0839 0.066 Uiso calc R 1 . . H
H23 -0.0720 0.1792 -0.0015 0.069 Uiso calc R 1 . . H
H25 0.4146 0.2875 -0.0278 0.066 Uiso calc R 1 . . H
H26 0.5249 0.1814 0.0495 0.064 Uiso calc R 1 . . H
H34 0.7846 0.1418 0.7893 0.082 Uiso calc R 1 . . H
H35 0.8731 0.0234 0.6543 0.087 Uiso calc R 1 . . H
H36 0.9396 0.0821 0.5325 0.078 Uiso calc R 1 . . H
H37 0.7114 0.3284 0.8773 0.072 Uiso calc R 1 . . H
H44 0.7234 0.6376 0.8055 0.069 Uiso calc R 1 . . H
H45 0.8050 0.6829 0.6797 0.074 Uiso calc R 1 . . H
H46 0.8974 0.5555 0.5527 0.069 Uiso calc R 1 . . H
H47 0.6912 0.4977 0.8834 0.070 Uiso calc R 1 . . H
H54 0.2764 0.6415 -0.2681 0.094 Uiso calc R 1 . . H
H55 0.1834 0.6822 -0.1203 0.104 Uiso calc R 1 . . H
H56 0.1579 0.5529 -0.0521 0.093 Uiso calc R 1 . . H
H57 0.3631 0.5029 -0.4127 0.082 Uiso calc R 1 . . H
H64 0.4158 0.1439 -0.4935 0.095 Uiso calc R 1 . . H
H65 0.3924 0.0254 -0.4153 0.108 Uiso calc R 1 . . H
H66 0.3272 0.0833 -0.2600 0.104 Uiso calc R 1 . . H
H67 0.4049 0.3313 -0.4916 0.084 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0902(4) 0.0529(3) 0.0697(3) -0.0112(2) -0.0169(3) 0.0289(2)
O14 0.0625(8) 0.0841(9) 0.0474(7) 0.0028(7) 0.0056(6) 0.0203(7)
O24 0.0680(8) 0.1062(11) 0.0761(9) 0.0238(8) 0.0078(7) 0.0536(8)
C11 0.0704(11) 0.0466(10) 0.0471(9) 0.0026(8) 0.0007(8) 0.0236(8)
C12 0.0641(11) 0.0640(12) 0.0545(11) 0.0191(9) 0.0082(9) 0.0253(9)
C13 0.0704(12) 0.0613(11) 0.0405(9) 0.0175(9) 0.0081(8) 0.0156(8)
C14 0.0602(10) 0.0551(10) 0.0438(9) 0.0034(8) 0.0071(8) 0.0250(8)
C15 0.0639(11) 0.0757(13) 0.0461(10) 0.0062(9) 0.0163(8) 0.0215(9)
C16 0.0816(13) 0.0619(12) 0.0400(9) 0.0045(10) 0.0129(9) 0.0161(8)
C21 0.0597(10) 0.0439(9) 0.0334(8) -0.0011(7) 0.0026(7) 0.0078(7)
C22 0.0598(11) 0.0570(11) 0.0417(9) -0.0046(8) 0.0136(8) 0.0122(8)
C23 0.0460(9) 0.0733(12) 0.0471(10) 0.0057(9) 0.0086(8) 0.0146(9)
C24 0.0555(10) 0.0642(11) 0.0381(8) 0.0109(8) 0.0053(7) 0.0162(8)
C25 0.0521(10) 0.0656(11) 0.0522(10) 0.0029(8) 0.0101(8) 0.0279(9)
C26 0.0478(9) 0.0601(11) 0.0513(10) 0.0043(8) 0.0035(7) 0.0201(8)
N31 0.0577(8) 0.0472(9) 0.0487(8) 0.0141(7) 0.0004(6) 0.0125(7)
C32 0.0398(8) 0.0505(10) 0.0393(8) 0.0039(7) -0.0054(6) 0.0133(7)
C33 0.0485(9) 0.0584(11) 0.0474(9) 0.0002(8) -0.0060(7) 0.0219(8)
C34 0.0718(12) 0.0699(13) 0.0692(13) -0.0017(10) -0.0071(10) 0.0394(11)
C35 0.0819(14) 0.0515(12) 0.0836(15) 0.0099(10) -0.0077(11) 0.0278(11)
C36 0.0710(12) 0.0535(12) 0.0652(12) 0.0153(9) -0.0011(9) 0.0169(9)
C37 0.0597(11) 0.0762(13) 0.0429(9) -0.0017(9) 0.0025(8) 0.0249(9)
N41 0.0569(8) 0.0538(9) 0.0434(8) 0.0110(7) 0.0040(6) 0.0190(6)
C42 0.0389(8) 0.0513(9) 0.0369(8) 0.0054(7) -0.0031(6) 0.0133(7)
C43 0.0418(9) 0.0525(10) 0.0407(9) 0.0044(7) -0.0016(7) 0.0084(7)
C44 0.0550(10) 0.0500(11) 0.0567(11) 0.0099(8) 0.0042(8) 0.0054(8)
C45 0.0643(11) 0.0503(11) 0.0693(12) 0.0109(9) 0.0039(9) 0.0204(10)
C46 0.0636(11) 0.0593(12) 0.0544(10) 0.0104(9) 0.0037(8) 0.0268(9)
C47 0.0544(10) 0.0727(13) 0.0392(9) 0.0061(9) 0.0053(7) 0.0113(8)
N51 0.0583(9) 0.0650(10) 0.0517(9) 0.0088(7) 0.0004(7) 0.0141(8)
C52 0.0404(9) 0.0520(10) 0.0510(10) 0.0043(7) -0.0051(7) 0.0185(8)
C53 0.0443(9) 0.0531(11) 0.0714(12) 0.0042(8) -0.0051(8) 0.0283(9)
C54 0.0597(12) 0.0585(13) 0.1169(19) 0.0059(10) -0.0052(12) 0.0377(13)
C55 0.0708(14) 0.0538(13) 0.115(2) 0.0098(10) 0.0047(13) 0.0069(14)
C56 0.0671(13) 0.0764(15) 0.0657(13) 0.0090(11) 0.0017(10) -0.0015(12)
C57 0.0601(12) 0.0847(15) 0.0745(13) 0.0052(10) 0.0011(10) 0.0494(12)
N61 0.0647(10) 0.0595(10) 0.0823(11) 0.0081(8) 0.0040(8) 0.0390(9)
C62 0.0413(9) 0.0531(10) 0.0569(10) 0.0034(7) -0.0039(7) 0.0236(8)
C63 0.0447(9) 0.0633(12) 0.0578(11) 0.0082(8) 0.0005(8) 0.0136(9)
C64 0.0660(13) 0.0735(15) 0.0818(15) 0.0112(11) 0.0078(11) 0.0071(12)
C65 0.0713(14) 0.0582(14) 0.120(2) 0.0146(11) 0.0092(14) 0.0075(14)
C66 0.0745(14) 0.0609(14) 0.136(2) 0.0083(11) 0.0023(14) 0.0531(15)
C67 0.0608(12) 0.0975(17) 0.0549(11) 0.0085(11) 0.0070(9) 0.0332(12)
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'
O O 0.0106 0.0060 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 1 -7
1 -3 -5
3 -4 0