#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:28:51 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/36/1543627.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_1543627
loop_
_publ_author_name
'Shi, Lei'
'Yang, Jian Hai'
'Zeng, Hai Bo'
'Chen, Yong Mei'
'Yang, Sheng Chun'
'Wu, Chao'
'Zeng, Hao'
'Yoshihito, Osada'
'Zhang, Qiqing'
_publ_section_title
;
 Carbon dots with high fluorescence quantum yield: the fluorescence
 originates from organic fluorophores.
;
_journal_issue                   30
_journal_name_full               Nanoscale
_journal_page_first              14374
_journal_page_last               14378
_journal_paper_doi               10.1039/c6nr00451b
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C9 H7 N O5 S'
_chemical_formula_weight         241.22
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.021(5)
_cell_length_b                   9.374(4)
_cell_length_c                   18.596(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1921.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8427
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+1.1193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                1527
_reflns_number_total             1639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nr00451b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1543626--1543627.cif.'
_cod_original_cell_volume        1921.2(14)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1543627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
S1 S 0.27084(4) 1.12816(5) 0.65281(2) 0.03209(15) Uani 1 1 d .
N1 N 0.06507(11) 0.99846(13) 0.63458(6) 0.0227(3) Uani 1 1 d .
O1 O 0.07163(12) 1.03359(13) 0.82703(6) 0.0384(3) Uani 1 1 d .
H1 H 0.0847 0.9760 0.8593 0.058 Uiso 1 1 calc R
O2 O 0.11215(12) 0.84780(12) 0.75539(7) 0.0369(3) Uani 1 1 d .
O3 O -0.12158(10) 0.89786(13) 0.64320(6) 0.0311(3) Uani 1 1 d .
O4 O 0.08627(12) 0.65073(15) 0.43522(7) 0.0490(4) Uani 1 1 d .
O5 O 0.25210(12) 0.78484(15) 0.42147(7) 0.0434(3) Uani 1 1 d .
H5 H 0.2777 0.7165 0.3985 0.065 Uiso 1 1 calc R
C1 C 0.13916(15) 1.19892(17) 0.69974(9) 0.0302(4) Uani 1 1 d .
H1A H 0.1610 1.2314 0.7475 0.036 Uiso 1 1 calc R
H1B H 0.1037 1.2778 0.6733 0.036 Uiso 1 1 calc R
C2 C 0.05150(14) 1.07337(16) 0.70357(8) 0.0226(3) Uani 1 1 d .
H2 H -0.0319 1.1080 0.7090 0.027 Uiso 1 1 calc R
C3 C -0.02277(14) 0.90638(16) 0.60943(8) 0.0240(3) Uani 1 1 d .
C4 C 0.00884(14) 0.82866(17) 0.54644(8) 0.0267(4) Uani 1 1 d .
H4 H -0.0469 0.7655 0.5265 0.032 Uiso 1 1 calc R
C5 C 0.11971(14) 0.84530(17) 0.51479(8) 0.0257(3) Uani 1 1 d .
C6 C 0.15095(15) 0.75077(19) 0.45196(8) 0.0292(4) Uani 1 1 d .
C7 C 0.20655(15) 0.94106(18) 0.54249(8) 0.0284(4) Uani 1 1 d .
H7 H 0.2810 0.9541 0.5199 0.034 Uiso 1 1 calc R
C8 C 0.17748(14) 1.01374(16) 0.60354(8) 0.0249(3) Uani 1 1 d .
C9 C 0.08248(13) 0.96984(17) 0.76439(8) 0.0244(3) 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
C8 S1 C1 90.33(8)
C8 N1 C3 123.76(13)
C8 N1 C2 114.11(12)
C3 N1 C2 121.57(12)
C2 C1 S1 104.27(11)
N1 C2 C1 105.27(12)
N1 C2 C9 108.64(12)
C1 C2 C9 112.53(13)
O3 C3 N1 118.53(13)
O3 C3 C4 126.14(14)
N1 C3 C4 115.34(14)
C5 C4 C3 121.04(15)
C4 C5 C7 121.52(14)
C4 C5 C6 118.15(14)
C7 C5 C6 120.20(14)
O4 C6 O5 125.68(15)
O4 C6 C5 121.16(15)
O5 C6 C5 113.11(15)
C8 C7 C5 117.61(15)
C7 C8 N1 120.66(15)
C7 C8 S1 127.31(13)
N1 C8 S1 112.01(11)
O2 C9 O1 125.52(15)
O2 C9 C2 124.20(14)
O1 C9 C2 110.28(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C8 1.7461(16)
S1 C1 1.8186(17)
N1 C8 1.374(2)
N1 C3 1.379(2)
N1 C2 1.4702(19)
O1 C9 1.315(2)
O2 C9 1.202(2)
O3 C3 1.2596(19)
O4 C6 1.218(2)
O5 C6 1.291(2)
C1 C2 1.524(2)
C2 C9 1.529(2)
C3 C4 1.423(2)
C4 C5 1.365(2)
C5 C7 1.410(2)
C5 C6 1.506(2)
C7 C8 1.362(2)
