#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/16/7051632.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_7051632
loop_
_publ_author_name
'Wu, Hongmei'
'Zhou, Peng'
'Wang, Jian'
'Zhao, Liang'
'Duan, Chunying'
_publ_section_title
;
 Dansyl-based fluorescent chemosensors for selective responses of
 Cr(iii)
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              653
_journal_paper_doi               10.1039/b815207a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C27 H28 N4 O5 S'
_chemical_formula_weight         520.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.337(9)
_cell_angle_beta                 108.283(8)
_cell_angle_gamma                111.195(8)
_cell_formula_units_Z            2
_cell_length_a                   10.1434(18)
_cell_length_b                   10.1853(19)
_cell_length_c                   14.427(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1289.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6726
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.9348
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0501
_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)+(0.0938P)²+0.4402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                3566
_reflns_number_total             4445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815207a.txt
_cod_data_source_block           1
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7051632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67663(7) 0.32289(7) 0.31885(4) 0.0474(2) Uani 1 1 d . . .
O1 O 0.8007(2) 0.3238(2) 0.29204(14) 0.0625(5) Uani 1 1 d . . .
O2 O 0.6940(2) 0.3340(2) 0.42171(12) 0.0626(5) Uani 1 1 d . . .
O3 O 0.07816(17) 0.62304(18) 0.19842(11) 0.0452(4) Uani 1 1 d . . .
O4 O -0.1576(3) 0.8299(3) 0.28695(14) 0.0732(6) Uani 1 1 d . . .
H4A H -0.1807 0.7461 0.2614 0.110 Uiso 1 1 calc R . .
N1 N 0.0931(3) -0.1492(3) -0.05236(19) 0.0679(7) Uani 1 1 d . . .
N2 N 0.6443(2) 0.4584(2) 0.28258(15) 0.0436(5) Uani 1 1 d . . .
H2B H 0.7064 0.5143 0.2590 0.052 Uiso 1 1 calc R . .
N3 N 0.1388(2) 0.6469(2) 0.36460(14) 0.0449(5) Uani 1 1 d . . .
H3A H 0.1918 0.6339 0.4198 0.054 Uiso 1 1 calc R . .
N4 N 0.0313(2) 0.7013(2) 0.36177(14) 0.0429(5) Uani 1 1 d . . .
C5 C 0.2371(3) -0.0307(3) -0.00904(19) 0.0521(6) Uani 1 1 d . . .
C6 C 0.3104(3) 0.0488(3) -0.0635(2) 0.0622(7) Uani 1 1 d . . .
H6A H 0.2654 0.0261 -0.1328 0.075 Uiso 1 1 calc R . .
C7 C 0.4531(4) 0.1649(3) -0.0165(2) 0.0615(7) Uani 1 1 d . . .
H7A H 0.5017 0.2153 -0.0558 0.074 Uiso 1 1 calc R . .
C8 C 0.5221(3) 0.2056(3) 0.08468(18) 0.0497(6) Uani 1 1 d . . .
H8A H 0.6164 0.2830 0.1140 0.060 Uiso 1 1 calc R . .
C9 C 0.4488(3) 0.1290(2) 0.14469(17) 0.0418(5) Uani 1 1 d . . .
C1 C 0.5091(3) 0.1666(3) 0.25139(17) 0.0443(6) Uani 1 1 d . . .
C2 C 0.4351(3) 0.0870(3) 0.3063(2) 0.0566(7) Uani 1 1 d . . .
H2C H 0.4778 0.1119 0.3757 0.068 Uiso 1 1 calc R . .
C3 C 0.2969(4) -0.0307(3) 0.2591(2) 0.0692(8) Uani 1 1 d . . .
H3B H 0.2481 -0.0848 0.2970 0.083 Uiso 1 1 calc R . .
C4 C 0.2331(4) -0.0666(3) 0.1584(2) 0.0619(7) Uani 1 1 d . . .
H4B H 0.1385 -0.1432 0.1279 0.074 Uiso 1 1 calc R . .
C10 C 0.3063(3) 0.0089(3) 0.09810(19) 0.0462(6) Uani 1 1 d . . .
C11 C 0.0951(4) -0.2902(3) -0.0502(3) 0.0808(10) Uani 1 1 d . . .
H11A H 0.1563 -0.2907 0.0157 0.121 Uiso 1 1 calc R . .
H11B H 0.1370 -0.3125 -0.0973 0.121 Uiso 1 1 calc R . .
H11C H -0.0068 -0.3611 -0.0675 0.121 Uiso 1 1 calc R . .
C12 C 0.0002(5) -0.1488(5) -0.1522(4) 0.1288(18) Uani 1 1 d . . .
H12A H -0.0012 -0.0553 -0.1538 0.193 Uiso 1 1 calc R . .
H12B H -0.1015 -0.2198 -0.1695 0.193 Uiso 1 1 calc R . .
H12C H 0.0422 -0.1712 -0.1993 0.193 Uiso 1 1 calc R . .
C13 C 0.5230(2) 0.4928(2) 0.28632(16) 0.0383(5) Uani 1 1 d . . .
C14 C 0.4586(3) 0.4630(3) 0.35831(19) 0.0498(6) Uani 1 1 d . . .
H14A H 0.4937 0.4157 0.4067 0.060 Uiso 1 1 calc R . .
C15 C 0.3425(3) 0.5035(3) 0.35824(18) 0.0486(6) Uani 1 1 d . . .
H15A H 0.3010 0.4839 0.4073 0.058 Uiso 1 1 calc R . .
C16 C 0.2869(2) 0.5723(2) 0.28696(16) 0.0368(5) Uani 1 1 d . . .
C17 C 0.3518(3) 0.6013(3) 0.21539(18) 0.0504(6) Uani 1 1 d . . .
H17A H 0.3157 0.6474 0.1664 0.061 Uiso 1 1 calc R . .
C18 C 0.4687(3) 0.5630(3) 0.21562(18) 0.0510(6) Uani 1 1 d . . .
H18A H 0.5116 0.5847 0.1675 0.061 Uiso 1 1 calc R . .
C19 C 0.1589(2) 0.6144(2) 0.27901(17) 0.0386(5) Uani 1 1 d . . .
C20 C 0.0089(3) 0.7214(3) 0.44276(18) 0.0466(6) Uani 1 1 d . . .
H20A H 0.0615 0.6947 0.4980 0.056 Uiso 1 1 calc R . .
C21 C -0.0943(3) 0.7838(3) 0.45266(18) 0.0447(6) Uani 1 1 d . . .
C22 C -0.1151(3) 0.7960(3) 0.5430(2) 0.0611(7) Uani 1 1 d . . .
H22A H -0.0626 0.7634 0.5946 0.073 Uiso 1 1 calc R . .
C23 C -0.2099(4) 0.8543(4) 0.5583(3) 0.0740(9) Uani 1 1 d . . .
H23A H -0.2228 0.8603 0.6193 0.089 Uiso 1 1 calc R . .
C24 C -0.2859(4) 0.9039(4) 0.4829(3) 0.0731(9) Uani 1 1 d . . .
H24A H -0.3510 0.9436 0.4929 0.088 Uiso 1 1 calc R . .
C25 C -0.2676(3) 0.8960(3) 0.3926(2) 0.0656(8) Uani 1 1 d . . .
H25A H -0.3191 0.9312 0.3423 0.079 Uiso 1 1 calc R . .
C26 C -0.1722(3) 0.8355(3) 0.37652(19) 0.0506(6) Uani 1 1 d . . .
C27 C -0.2541(4) 0.5960(5) 0.0506(3) 0.0928(12) Uani 1 1 d . . .
O5 O -0.2208(2) 0.5595(2) 0.14225(14) 0.0654(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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.28(11) . . ?
O1 S1 N2 105.54(11) . . ?
O2 S1 N2 108.18(11) . . ?
O1 S1 C1 111.23(11) . . ?
O2 S1 C1 106.55(12) . . ?
N2 S1 C1 106.46(10) . . ?
C5 N1 C11 115.6(2) . . ?
C5 N1 C12 115.4(3) . . ?
C11 N1 C12 109.3(3) . . ?
C13 N2 S1 125.54(17) . . ?
C19 N3 N4 118.71(19) . . ?
C20 N4 N3 116.6(2) . . ?
C6 C5 N1 123.5(3) . . ?
C6 C5 C10 118.6(2) . . ?
N1 C5 C10 117.8(2) . . ?
C5 C6 C7 121.0(2) . . ?
C8 C7 C6 122.0(3) . . ?
C7 C8 C9 119.2(3) . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 C1 123.5(2) . . ?
C10 C9 C1 117.2(2) . . ?
C2 C1 C9 121.2(2) . . ?
C2 C1 S1 116.8(2) . . ?
C9 C1 S1 121.92(18) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C10 121.7(3) . . ?
C4 C10 C9 119.1(2) . . ?
C4 C10 C5 121.1(2) . . ?
C9 C10 C5 119.7(2) . . ?
C18 C13 C14 118.7(2) . . ?
C18 C13 N2 117.6(2) . . ?
C14 C13 N2 123.7(2) . . ?
C15 C14 C13 120.1(2) . . ?
C16 C15 C14 121.3(2) . . ?
C15 C16 C17 118.1(2) . . ?
C15 C16 C19 124.8(2) . . ?
C17 C16 C19 117.0(2) . . ?
C18 C17 C16 121.0(2) . . ?
C17 C18 C13 120.8(2) . . ?
O3 C19 N3 121.8(2) . . ?
O3 C19 C16 121.1(2) . . ?
N3 C19 C16 117.1(2) . . ?
N4 C20 C21 123.0(2) . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 C20 118.5(2) . . ?
C26 C21 C20 123.3(2) . . ?
C23 C22 C21 122.0(3) . . ?
C22 C23 C24 119.1(3) . . ?
C23 C24 C25 121.0(3) . . ?
C24 C25 C26 119.9(3) . . ?
O4 C26 C25 117.9(2) . . ?
O4 C26 C21 122.4(2) . . ?
C25 C26 C21 119.7(2) . . ?
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
S1 O1 1.4252(18) . ?
S1 O2 1.4291(18) . ?
S1 N2 1.617(2) . ?
S1 C1 1.772(3) . ?
O3 C19 1.225(3) . ?
O4 C26 1.345(3) . ?
N1 C5 1.421(3) . ?
N1 C11 1.446(4) . ?
N1 C12 1.454(5) . ?
N2 C13 1.411(3) . ?
N3 C19 1.350(3) . ?
N3 N4 1.382(3) . ?
N4 C20 1.274(3) . ?
C5 C6 1.361(4) . ?
C5 C10 1.437(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.360(4) . ?
C8 C9 1.414(3) . ?
C9 C10 1.423(3) . ?
C9 C1 1.429(3) . ?
C1 C2 1.371(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.350(4) . ?
C4 C10 1.412(4) . ?
C13 C18 1.377(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.385(3) . ?
C16 C19 1.483(3) . ?
C17 C18 1.376(3) . ?
C20 C21 1.443(3) . ?
C21 C22 1.387(3) . ?
C21 C26 1.397(4) . ?
C22 C23 1.361(4) . ?
C23 C24 1.369(5) . ?
C24 C25 1.373(4) . ?
C25 C26 1.386(4) . ?
C27 O5 1.373(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652892
