#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503268.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_4503268
loop_
_publ_author_name
'Lutker, Katie M.'
'Tolstyka, Zachary P.'
'Matzger, Adam J.'
_publ_section_title
;
 Investigation of a Privileged Polymorphic Motif: a Dimeric ROY
 Derivative.
;
_journal_issue                   1
_journal_name_full               'Crystal growth & design'
_journal_page_first              136
_journal_page_last               139
_journal_paper_doi               10.1021/cg700921w
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C26 H16 N6 O4 S2'
_chemical_formula_sum            'C26 H16 N6 O4 S2'
_chemical_formula_weight         540.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 92.763(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.327(2)
_cell_length_b                   5.8949(9)
_cell_length_c                   26.692(4)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      3.00
_cell_volume                     2408.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13228
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.8954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. Acta Cryst. (1995) A51 33-38 Sheldrick, G. SADABS (Version 2.10) Bruker/Siemens area detector absorption and other corrections, University of Gottingen, Germany 2003.''
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+3.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                1903
_reflns_number_total             2722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700921w-file003.cif
_cod_data_source_block           elroy1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.31625(4) -0.23872(10) 0.33966(2) 0.02409(15) Uani 1 1 d .
O1 O -0.02695(12) 0.2055(3) 0.45929(8) 0.0529(6) Uani 1 1 d .
O2 O 0.00012(10) -0.0679(3) 0.40883(7) 0.0390(5) Uani 1 1 d .
N1 N 0.01217(14) -0.5737(4) 0.32470(9) 0.0398(6) Uani 1 1 d .
N2 N 0.15499(11) -0.1207(3) 0.37536(7) 0.0228(4) Uani 1 1 d .
H2A H 0.0994 -0.1583 0.3751 0.027 Uiso 1 1 calc R
N3 N 0.02363(12) 0.1026(3) 0.43331(8) 0.0327(5) Uani 1 1 d .
C1 C 0.40220(15) -0.5595(4) 0.28241(10) 0.0331(6) Uani 1 1 d .
H1A H 0.3948 -0.7128 0.2686 0.050 Uiso 1 1 calc R
H1B H 0.4479 -0.5610 0.3094 0.050 Uiso 1 1 calc R
H1C H 0.4190 -0.4557 0.2559 0.050 Uiso 1 1 calc R
C2 C 0.31793(14) -0.4817(4) 0.30285(8) 0.0239(5) Uani 1 1 d .
C3 C 0.23792(14) -0.5742(4) 0.29716(8) 0.0233(5) Uani 1 1 d .
H3A H 0.2259 -0.7081 0.2783 0.028 Uiso 1 1 calc R
C4 C 0.17272(14) -0.4509(4) 0.32234(8) 0.0217(5) Uani 1 1 d .
C5 C 0.20570(13) -0.2624(4) 0.34745(8) 0.0209(4) Uani 1 1 d .
C6 C 0.08372(15) -0.5186(4) 0.32335(9) 0.0259(5) Uani 1 1 d .
C7 C 0.17624(13) 0.0691(3) 0.40351(8) 0.0200(4) Uani 1 1 d .
C8 C 0.11299(14) 0.1833(4) 0.43141(8) 0.0227(5) Uani 1 1 d .
C9 C 0.13289(14) 0.3788(4) 0.45879(8) 0.0231(5) Uani 1 1 d .
H9A H 0.0887 0.4522 0.4766 0.028 Uiso 1 1 calc R
C10 C 0.21650(14) 0.4669(4) 0.46026(8) 0.0218(5) Uani 1 1 d .
C11 C 0.28043(14) 0.3535(4) 0.43386(8) 0.0222(5) Uani 1 1 d .
H11A H 0.3385 0.4103 0.4350 0.027 Uiso 1 1 calc R
C12 C 0.26047(14) 0.1624(4) 0.40653(8) 0.0228(5) Uani 1 1 d .
H12A H 0.3053 0.0904 0.3890 0.027 Uiso 1 1 calc R
C13 C 0.23882(14) 0.6670(4) 0.48841(8) 0.0236(5) 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'
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_
_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
C5 S1 C2 92.45(10) .
C7 N2 C5 131.30(18) .
O1 N3 O2 121.5(2) .
O1 N3 C8 118.72(19) .
O2 N3 C8 119.77(18) .
C3 C2 C1 129.3(2) .
C3 C2 S1 111.10(16) .
C1 C2 S1 119.65(17) .
C2 C3 C4 113.3(2) .
C5 C4 C6 123.1(2) .
C5 C4 C3 112.91(19) .
C6 C4 C3 124.0(2) .
C4 C5 N2 123.05(19) .
C4 C5 S1 110.24(15) .
N2 C5 S1 126.69(16) .
N1 C6 C4 179.3(3) .
N2 C7 C12 122.85(19) .
N2 C7 C8 121.43(19) .
C12 C7 C8 115.72(19) .
C9 C8 C7 122.03(19) .
C9 C8 N3 115.87(19) .
C7 C8 N3 122.1(2) .
C10 C9 C8 120.4(2) .
C9 C10 C11 118.4(2) .
C9 C10 C13 121.5(2) .
C11 C10 C13 120.1(2) .
C12 C11 C10 121.1(2) .
C11 C12 C7 122.3(2) .
C13 C13 C10 177.2(3) 7_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C5 1.723(2) .
S1 C2 1.738(2) .
O1 N3 1.226(2) .
O2 N3 1.242(2) .
N1 C6 1.146(3) .
N2 C7 1.378(3) .
N2 C5 1.383(3) .
N3 C8 1.453(3) .
C1 C2 1.498(3) .
C2 C3 1.344(3) .
C3 C4 1.429(3) .
C4 C5 1.381(3) .
C4 C6 1.423(3) .
C7 C12 1.402(3) .
C7 C8 1.420(3) .
C8 C9 1.390(3) .
C9 C10 1.382(3) .
C10 C11 1.404(3) .
C10 C13 1.432(3) .
C11 C12 1.369(3) .
C13 C13 1.198(4) 7_566
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A O2 0.88 1.88 2.595(2) 136.8
