#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000296.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_4000296
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0340532
_journal_year                    2003
_chemical_formula_sum            'C11 H10 N2 O4'
_chemical_formula_weight         234.21
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.984(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1627(12)
_cell_length_b                   9.9144(8)
_cell_length_c                   7.0126(6)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.95
_cell_volume                     1050.21(15)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6664
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0333
_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)+(0.0418P)²+0.4235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2077
_reflns_number_total             2498
_reflns_threshold_expression     >2sigma(I)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4000296
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.45618(6) 0.18302(9) 0.16992(14) 0.0247(2) Uani 1 1 d . . .
O2 O 0.39760(6) -0.01345(9) 0.25752(13) 0.0240(2) Uani 1 1 d . . .
O3 O 0.27039(5) -0.13908(8) -0.02098(12) 0.0183(2) Uani 1 1 d . . .
O4 O 0.12593(6) -0.09885(9) 0.00400(14) 0.0226(2) Uani 1 1 d . . .
N1 N 0.20776(6) 0.30894(9) 0.00005(14) 0.0149(2) Uani 1 1 d . . .
N2 N 0.17126(7) 0.43317(10) -0.03205(15) 0.0191(2) Uani 1 1 d . . .
C1 C 0.29325(8) 0.28866(11) 0.06875(16) 0.0155(2) Uani 1 1 d . . .
H1 H 0.3361 0.3568 0.1002 0.019 Uiso 1 1 calc R . .
C2 C 0.08840(8) 0.43095(12) -0.10135(17) 0.0202(3) Uani 1 1 d . . .
H2 H 0.0605 0.5154 -0.1287 0.024 Uiso 1 1 calc R . .
C3 C 0.03650(8) 0.31297(13) -0.13934(17) 0.0204(3) Uani 1 1 d . . .
H3 H -0.0235 0.3197 -0.1902 0.024 Uiso 1 1 calc R . .
C4 C 0.07422(8) 0.19008(12) -0.10163(16) 0.0176(2) Uani 1 1 d . . .
H4 H 0.0410 0.1095 -0.1234 0.021 Uiso 1 1 calc R . .
C5 C 0.16426(8) 0.18562(11) -0.02918(16) 0.0147(2) Uani 1 1 d . . .
C6 C 0.22582(7) 0.08466(11) 0.02288(16) 0.0144(2) Uani 1 1 d . . .
C7 C 0.30677(7) 0.15098(12) 0.08472(16) 0.0148(2) Uani 1 1 d . . .
C8 C 0.38995(7) 0.09391(12) 0.17770(16) 0.0161(2) Uani 1 1 d . . .
C9 C 0.53937(8) 0.14631(15) 0.2743(2) 0.0303(3) Uani 1 1 d . . .
H9A H 0.5288 0.1198 0.4050 0.045 Uiso 1 1 calc R . .
H9B H 0.5797 0.2237 0.2787 0.045 Uiso 1 1 calc R . .
H9C H 0.5659 0.0706 0.2099 0.045 Uiso 1 1 calc R . .
C10 C 0.20153(8) -0.05846(11) 0.00369(16) 0.0153(2) Uani 1 1 d . . .
C11 C 0.24934(9) -0.28187(12) -0.03508(18) 0.0208(3) Uani 1 1 d . . .
H11A H 0.2378 -0.3163 0.0914 0.031 Uiso 1 1 calc R . .
H11B H 0.2994 -0.3308 -0.0816 0.031 Uiso 1 1 calc R . .
H11C H 0.1967 -0.2948 -0.1245 0.031 Uiso 1 1 calc R . .
