#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:51:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180099 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/45/7054592.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_7054592
loop_
_publ_author_name
'Ragab, Sherif Shaban'
'Swaminathan, Subramani'
'Garcia-Amorós, Jaume'
'Captain, Burjor'
'Raymo, Françisco M.'
_publ_section_title
;
 Bimolecular photoactivation of NBD fluorescence
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1570
_journal_paper_doi               10.1039/C4NJ01983K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C16 H17 N O4 S'
_chemical_formula_weight         319.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-06 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.8510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7805(9)
_cell_length_b                   5.0908(3)
_cell_length_c                   21.0600(13)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.76
_cell_volume                     1581.06(16)
_computing_cell_refinement       'SAINT+  V7.46A (Bruker, 2007)'
_computing_data_collection       'APEX2 v2.2-0 (Bruker, 2007)'
_computing_data_reduction        'SAINT+  V7.46A (Bruker, 2007)'
_computing_molecular_graphics    'XSHELL v4.02 (Bruker, 2000)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       '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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15173
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2007/4 Bruker)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+0.4170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                2912
_reflns_number_total             3809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01983k2.cif
_cod_data_source_block           collect_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7054592.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7054592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.39156(3) 0.31316(8) 0.43693(2) 0.05223(13) Uani 1 1 d .
C9 C 0.24822(10) 0.5458(3) 0.46000(7) 0.0411(3) Uani 1 1 d .
O1 O 0.06011(7) 0.8977(2) 0.33072(6) 0.0583(3) Uani 1 1 d .
C10 C 0.20149(10) 0.7264(3) 0.40961(7) 0.0420(3) Uani 1 1 d .
H10 H 0.2347 0.8475 0.3949 0.050 Uiso 1 1 calc R
C11 C 0.10823(10) 0.7318(3) 0.38085(7) 0.0449(3) Uani 1 1 d .
C1 C 0.38181(10) 0.4961(3) 0.36279(8) 0.0453(3) Uani 1 1 d .
C14 C 0.19497(11) 0.3739(3) 0.48098(7) 0.0456(3) Uani 1 1 d .
C8 C 0.34989(10) 0.5508(3) 0.48389(7) 0.0455(3) Uani 1 1 d .
H8A H 0.3748 0.5099 0.5320 0.055 Uiso 1 1 calc R
H8B H 0.3701 0.7255 0.4775 0.055 Uiso 1 1 calc R
N1 N 0.23532(12) 0.1757(3) 0.53345(7) 0.0578(4) Uani 1 1 d .
C13 C 0.10055(11) 0.3780(3) 0.45343(8) 0.0518(4) Uani 1 1 d .
H13 H 0.0673 0.2617 0.4694 0.062 Uiso 1 1 calc R
C12 C 0.05657(10) 0.5526(4) 0.40294(8) 0.0508(4) Uani 1 1 d .
O2 O -0.03482(8) 0.5695(3) 0.37077(7) 0.0713(4) Uani 1 1 d .
O3 O 0.31483(10) 0.1165(3) 0.54833(7) 0.0707(4) Uani 1 1 d .
C4 C 0.37208(12) 0.7595(3) 0.24344(9) 0.0541(4) Uani 1 1 d .
C6 C 0.32062(12) 0.4191(4) 0.30007(8) 0.0556(4) Uani 1 1 d .
H6 H 0.2822 0.2777 0.2974 0.067 Uiso 1 1 calc R
C2 C 0.43760(11) 0.7083(3) 0.36538(8) 0.0524(4) Uani 1 1 d .
H2 H 0.4788 0.7645 0.4069 0.063 Uiso 1 1 calc R
O4 O 0.18649(11) 0.0741(3) 0.56033(8) 0.0949(5) Uani 1 1 d .
C15 C 0.11027(13) 1.0622(4) 0.30161(9) 0.0645(5) Uani 1 1 d .
H15A H 0.1485 1.1780 0.3358 0.097 Uiso 1 1 calc R
H15B H 0.0689 1.1639 0.2654 0.097 Uiso 1 1 calc R
H15C H 0.1470 0.9550 0.2841 0.097 Uiso 1 1 calc R
C16 C -0.08863(14) 0.3642(5) 0.38334(12) 0.0831(7) Uani 1 1 d .
H16A H -0.0689 0.1979 0.3722 0.125 Uiso 1 1 calc R
H16B H -0.1512 0.3915 0.3558 0.125 Uiso 1 1 calc R
H16C H -0.0820 0.3655 0.4305 0.125 Uiso 1 1 calc R
C3 C 0.43230(12) 0.8370(4) 0.30643(10) 0.0599(4) Uani 1 1 d .
H3 H 0.4702 0.9796 0.3090 0.072 Uiso 1 1 calc R
C5 C 0.31602(12) 0.5497(4) 0.24155(8) 0.0583(4) Uani 1 1 d .
H5 H 0.2743 0.4952 0.2000 0.070 Uiso 1 1 calc R
C7 C 0.36810(16) 0.8980(4) 0.17885(10) 0.0779(6) Uani 1 1 d .
H7A H 0.3374 0.7883 0.1404 0.117 Uiso 1 1 calc R
H7B H 0.4286 0.9329 0.1804 0.117 Uiso 1 1 calc R
H7C H 0.3358 1.0606 0.1748 0.117 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
C1 S1 C8 101.15(7)
C14 C9 C10 116.08(14)
C14 C9 C8 126.82(14)
C10 C9 C8 117.06(13)
C11 O1 C15 117.17(13)
C11 C10 C9 122.59(14)
O1 C11 C10 124.75(14)
O1 C11 C12 115.57(14)
C10 C11 C12 119.67(14)
C2 C1 C6 118.43(15)
C2 C1 S1 121.35(12)
C6 C1 S1 120.14(13)
C9 C14 C13 122.43(14)
C9 C14 N1 121.60(14)
C13 C14 N1 115.96(14)
C9 C8 S1 110.79(10)
O3 N1 O4 122.54(16)
O3 N1 C14 119.75(14)
O4 N1 C14 117.71(17)
C12 C13 C14 120.26(14)
O2 C12 C13 125.57(15)
O2 C12 C11 115.49(15)
C13 C12 C11 118.93(14)
C12 O2 C16 117.14(16)
C5 C4 C3 117.55(16)
C5 C4 C7 120.94(17)
C3 C4 C7 121.51(17)
C5 C6 C1 120.82(16)
C3 C2 C1 120.12(16)
C2 C3 C4 121.84(17)
C4 C5 C6 121.23(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.7771(16)
S1 C8 1.8267(15)
C9 C14 1.390(2)
C9 C10 1.399(2)
C9 C8 1.501(2)
O1 C11 1.3540(18)
O1 C15 1.431(2)
C10 C11 1.378(2)
C11 C12 1.408(2)
C1 C2 1.382(2)
C1 C6 1.387(2)
C14 C13 1.393(2)
C14 N1 1.464(2)
N1 O3 1.2179(19)
N1 O4 1.2217(19)
C13 C12 1.370(2)
C12 O2 1.3603(19)
O2 C16 1.429(2)
C4 C5 1.378(3)
C4 C3 1.386(2)
C4 C7 1.513(2)
C6 C5 1.379(2)
C2 C3 1.380(2)
