#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/29/7002936.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_7002936
loop_
_publ_author_name
'Huang, Wei'
'Zhu, Xiang'
'Wua, Dayu'
'He, Cheng'
'Hu, Xiaoyue'
'Duan, Chunying'
_publ_section_title
;
 Structural modification of rhodamine-based sensors toward highly
 selective mercury detection in mixed organic/aqueous media
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10457
_journal_page_last               10465
_journal_paper_doi               10.1039/b914490k
_journal_year                    2009
_chemical_formula_sum            'C31 H30 N4 O S2'
_chemical_formula_weight         538.71
_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                96.230(2)
_cell_angle_beta                 111.291(2)
_cell_angle_gamma                90.157(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0965(3)
_cell_length_b                   11.8619(4)
_cell_length_c                   12.3663(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1370.38(8)
_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      293(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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16292
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0646
_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)+(0.1205P)²+0.4759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                3427
_reflns_number_total             4823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914490k.txt
_cod_data_source_block           hw
_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               7002936
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
S2 S 0.22332(9) 0.75866(7) 0.38110(7) 0.0459(3) Uani 1 1 d . . .
S1 S 0.52230(13) 1.02654(12) 0.72041(13) 0.0923(5) Uani 1 1 d . . .
O1 O 0.1723(3) 0.5956(2) 0.03953(19) 0.0544(6) Uani 1 1 d . . .
C19 C 0.0492(3) 0.7093(2) 0.1452(3) 0.0366(7) Uani 1 1 d . . .
C24 C 0.2297(3) 0.5347(2) 0.1334(3) 0.0393(7) Uani 1 1 d . . .
C23 C 0.0811(3) 0.6790(2) 0.0467(3) 0.0385(7) Uani 1 1 d . . .
C14 C -0.0435(3) 0.7974(3) 0.1381(3) 0.0403(7) Uani 1 1 d . . .
H14A H -0.0668 0.8200 0.2031 0.048 Uiso 1 1 calc R . .
C13 C 0.1114(3) 0.6500(3) 0.2549(3) 0.0391(7) Uani 1 1 d . . .
C20 C 0.2052(3) 0.5563(2) 0.2360(3) 0.0386(7) Uani 1 1 d . . .
N4 N -0.1247(3) 0.8719(2) -0.1587(2) 0.0485(7) Uani 1 1 d . . .
H4A H -0.1835 0.9245 -0.1600 0.058 Uiso 1 1 calc R . .
C22 C -0.0692(3) 0.8180(2) -0.0596(3) 0.0381(7) Uani 1 1 d . . .
C18 C -0.1028(3) 0.8532(3) 0.0403(3) 0.0392(7) Uani 1 1 d . . .
N3 N 0.4753(3) 0.3006(2) 0.1883(3) 0.0515(7) Uani 1 1 d . . .
H3A H 0.5175 0.2621 0.2452 0.062 Uiso 1 1 calc R . .
C21 C 0.3627(3) 0.4027(3) 0.3100(3) 0.0430(8) Uani 1 1 d . . .
C31 C 0.3188(4) 0.4506(3) 0.1165(3) 0.0452(8) Uani 1 1 d . . .
H31A H 0.3335 0.4397 0.0462 0.054 Uiso 1 1 calc R . .
C26 C 0.0244(3) 0.7311(3) -0.0542(3) 0.0417(7) Uani 1 1 d . . .
H26A H 0.0489 0.7080 -0.1185 0.050 Uiso 1 1 calc R . .
C25 C 0.3852(3) 0.3836(3) 0.2031(3) 0.0408(7) Uani 1 1 d . . .
C15 C 0.2736(4) 0.4873(3) 0.3218(3) 0.0459(8) Uani 1 1 d . . .
H15A H 0.2583 0.4988 0.3918 0.055 Uiso 1 1 calc R . .
C11 C -0.0035(3) 0.6092(2) 0.2957(3) 0.0385(7) Uani 1 1 d . . .
C9 C 0.0011(3) 0.6572(3) 0.4044(3) 0.0426(8) Uani 1 1 d . . .
N1 N 0.2562(4) 0.8723(3) 0.6058(3) 0.0669(9) Uani 1 1 d . . .
C7 C 0.1191(4) 0.7422(3) 0.4642(3) 0.0481(8) Uani 1 1 d . . .
N2 N 0.1406(4) 0.7985(3) 0.5630(2) 0.0635(9) Uani 1 1 d . . .
C16 C -0.2010(4) 0.9485(3) 0.0382(3) 0.0540(9) Uani 1 1 d . . .
H16A H -0.2121 0.9615 0.1124 0.081 Uiso 1 1 calc R . .
H16B H -0.2921 0.9287 -0.0223 0.081 Uiso 1 1 calc R . .
H16C H -0.1616 1.0162 0.0232 0.081 Uiso 1 1 calc R . .
C29 C 0.5010(4) 0.2765(3) 0.0812(3) 0.0499(8) Uani 1 1 d . . .
H29A H 0.5368 0.3450 0.0627 0.060 Uiso 1 1 calc R . .
H29B H 0.4125 0.2515 0.0178 0.060 Uiso 1 1 calc R . .
C12 C -0.1071(4) 0.5303(3) 0.2311(3) 0.0494(8) Uani 1 1 d . . .
H12A H -0.1102 0.4983 0.1581 0.059 Uiso 1 1 calc R . .
C27 C -0.0879(4) 0.8433(3) -0.2603(3) 0.0515(9) Uani 1 1 d . . .
H27A H -0.1195 0.7654 -0.2923 0.062 Uiso 1 1 calc R . .
H27B H 0.0147 0.8490 -0.2374 0.062 Uiso 1 1 calc R . .
C4 C 0.3489(4) 1.0604(3) 0.6872(3) 0.0558(9) Uani 1 1 d . . .
C6 C -0.0984(4) 0.6233(3) 0.4494(3) 0.0599(10) Uani 1 1 d . . .
H6A H -0.0938 0.6541 0.5232 0.072 Uiso 1 1 calc R . .
C17 C 0.4366(5) 0.3330(3) 0.4075(3) 0.0663(11) Uani 1 1 d . . .
H17A H 0.4103 0.3567 0.4734 0.099 Uiso 1 1 calc R . .
H17B H 0.5378 0.3434 0.4298 0.099 Uiso 1 1 calc R . .
H17C H 0.4090 0.2542 0.3816 0.099 Uiso 1 1 calc R . .
C5 C 0.2360(4) 0.9750(4) 0.6370(3) 0.0608(10) Uani 1 1 d . . .
H5A H 0.1437 0.9953 0.6268 0.073 Uiso 1 1 calc R . .
C10 C -0.2090(4) 0.4974(3) 0.2744(4) 0.0655(11) Uani 1 1 d . . .
H10A H -0.2809 0.4439 0.2298 0.079 Uiso 1 1 calc R . .
C30 C 0.6080(5) 0.1853(4) 0.0929(4) 0.0747(12) Uani 1 1 d . . .
H30A H 0.6243 0.1700 0.0210 0.112 Uiso 1 1 calc R . .
H30B H 0.5719 0.1173 0.1102 0.112 Uiso 1 1 calc R . .
H30C H 0.6960 0.2106 0.1550 0.112 Uiso 1 1 calc R . .
C8 C -0.2033(5) 0.5439(3) 0.3836(4) 0.0661(11) Uani 1 1 d . . .
H8A H -0.2711 0.5211 0.4124 0.079 Uiso 1 1 calc R . .
C28 C -0.1544(5) 0.9201(3) -0.3527(3) 0.0667(11) Uani 1 1 d . . .
H28A H -0.1270 0.8989 -0.4186 0.100 Uiso 1 1 calc R . .
H28B H -0.1225 0.9972 -0.3216 0.100 Uiso 1 1 calc R . .
H28C H -0.2561 0.9131 -0.3771 0.100 Uiso 1 1 calc R . .
C2 C 0.4725(6) 1.2322(4) 0.7663(5) 0.0905(15) Uani 1 1 d . . .
H2B H 0.4855 1.3098 0.7906 0.109 Uiso 1 1 calc R . .
C3 C 0.3391(5) 1.1742(3) 0.7177(4) 0.0744(12) Uani 1 1 d . . .
H3B H 0.2535 1.2089 0.7073 0.089 Uiso 1 1 calc R . .
C1 C 0.5794(6) 1.1623(5) 0.7737(4) 0.0964(18) Uani 1 1 d . . .
H1C H 0.6749 1.1863 0.8049 0.116 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'
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
C7 S2 C13 93.99(15) . . ?
C1 S1 C4 91.6(3) . . ?
C23 O1 C24 118.3(2) . . ?
C23 C19 C14 115.9(3) . . ?
C23 C19 C13 122.1(3) . . ?
C14 C19 C13 122.0(3) . . ?
C20 C24 O1 123.5(3) . . ?
C20 C24 C31 122.6(3) . . ?
O1 C24 C31 113.8(3) . . ?
O1 C23 C19 123.5(3) . . ?
O1 C23 C26 113.7(3) . . ?
C19 C23 C26 122.8(3) . . ?
C18 C14 C19 124.0(3) . . ?
C20 C13 C11 113.1(3) . . ?
C20 C13 C19 110.2(2) . . ?
C11 C13 C19 111.9(2) . . ?
C20 C13 S2 109.1(2) . . ?
C11 C13 S2 103.5(2) . . ?
C19 C13 S2 108.8(2) . . ?
C24 C20 C15 115.5(3) . . ?
C24 C20 C13 122.3(3) . . ?
C15 C20 C13 122.2(3) . . ?
C22 N4 C27 122.5(3) . . ?
N4 C22 C26 120.8(3) . . ?
N4 C22 C18 120.3(3) . . ?
C26 C22 C18 118.8(3) . . ?
C14 C18 C22 118.2(3) . . ?
C14 C18 C16 121.6(3) . . ?
C22 C18 C16 120.2(3) . . ?
C25 N3 C29 122.4(3) . . ?
C15 C21 C25 118.1(3) . . ?
C15 C21 C17 121.8(3) . . ?
C25 C21 C17 120.0(3) . . ?
C25 C31 C24 120.6(3) . . ?
C23 C26 C22 120.2(3) . . ?
C31 C25 N3 121.3(3) . . ?
C31 C25 C21 118.7(3) . . ?
N3 C25 C21 120.0(3) . . ?
C21 C15 C20 124.5(3) . . ?
C12 C11 C9 120.2(3) . . ?
C12 C11 C13 123.1(3) . . ?
C9 C11 C13 116.7(3) . . ?
C11 C9 C6 120.5(3) . . ?
C11 C9 C7 114.1(3) . . ?
C6 C9 C7 125.4(3) . . ?
C5 N1 N2 117.3(3) . . ?
N2 C7 C9 124.4(3) . . ?
N2 C7 S2 123.9(3) . . ?
C9 C7 S2 111.7(2) . . ?
C7 N2 N1 116.4(3) . . ?
N3 C29 C30 110.3(3) . . ?
C11 C12 C10 119.7(3) . . ?
N4 C27 C28 111.9(3) . . ?
C3 C4 C5 128.2(4) . . ?
C3 C4 S1 110.8(3) . . ?
C5 C4 S1 120.9(3) . . ?
C8 C6 C9 119.1(3) . . ?
N1 C5 C4 123.1(4) . . ?
C8 C10 C12 120.2(3) . . ?
C6 C8 C10 120.2(4) . . ?
C1 C2 C3 112.0(4) . . ?
C4 C3 C2 112.5(4) . . ?
C2 C1 S1 113.1(4) . . ?
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
S2 C7 1.741(4) . ?
S2 C13 1.910(3) . ?
S1 C1 1.688(5) . ?
S1 C4 1.707(4) . ?
O1 C23 1.370(4) . ?
O1 C24 1.379(4) . ?
C19 C23 1.381(4) . ?
C19 C14 1.393(4) . ?
C19 C13 1.523(4) . ?
C24 C20 1.377(4) . ?
C24 C31 1.394(4) . ?
C23 C26 1.385(4) . ?
C14 C18 1.382(4) . ?
C13 C20 1.515(4) . ?
C13 C11 1.520(4) . ?
C20 C15 1.390(4) . ?
N4 C22 1.378(4) . ?
N4 C27 1.441(4) . ?
C22 C26 1.390(4) . ?
C22 C18 1.417(4) . ?
C18 C16 1.502(4) . ?
N3 C25 1.385(4) . ?
N3 C29 1.439(4) . ?
C21 C15 1.380(4) . ?
C21 C25 1.417(5) . ?
C21 C17 1.504(4) . ?
C31 C25 1.376(4) . ?
C11 C12 1.354(4) . ?
C11 C9 1.387(4) . ?
C9 C6 1.390(5) . ?
C9 C7 1.474(5) . ?
N1 C5 1.277(5) . ?
N1 N2 1.362(4) . ?
C7 N2 1.271(4) . ?
C29 C30 1.512(5) . ?
C12 C10 1.394(5) . ?
C27 C28 1.503(4) . ?
C4 C3 1.376(5) . ?
C4 C5 1.433(5) . ?
C6 C8 1.369(5) . ?
C10 C8 1.383(6) . ?
C2 C1 1.346(7) . ?
C2 C3 1.402(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652643
