#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000297.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_4000297
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0340532
_journal_year                    2003
_chemical_formula_sum            'C18 H16 N2 O6'
_chemical_formula_weight         356.33
_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                 93.336(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1798(7)
_cell_length_b                   30.656(3)
_cell_length_c                   7.5818(7)
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.65
_cell_volume                     1666.0(3)
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10696
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.80
_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   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0414
_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)+(0.0492P)²+0.5720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2862
_reflns_number_total             3965
_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               4000297
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 0.70213(15) 0.63670(4) 0.53782(15) 0.0188(3) Uani 1 1 d . . .
O2 O 0.83309(16) 0.57208(4) 0.48930(17) 0.0261(3) Uani 1 1 d . . .
O3 O 0.32820(16) 0.67267(4) 0.55209(15) 0.0214(3) Uani 1 1 d . . .
O4 O 0.43683(16) 0.69397(4) 0.29322(16) 0.0240(3) Uani 1 1 d . . .
O5 O 0.03110(15) 0.65787(4) 0.25071(15) 0.0189(3) Uani 1 1 d . . .
O6 O -0.05112(16) 0.60345(4) 0.06315(16) 0.0242(3) Uani 1 1 d . . .
N1 N 0.27773(17) 0.55564(4) 0.22611(17) 0.0142(3) Uani 1 1 d . . .
N2 N 0.15430(18) 0.52654(4) 0.14569(18) 0.0170(3) Uani 1 1 d . . .
C1 C 0.2209(2) 0.48779(5) 0.1243(2) 0.0171(3) Uani 1 1 d . . .
H1 H 0.1408 0.4668 0.0676 0.021 Uiso 1 1 calc R . .
C2 C 0.4068(2) 0.47412(5) 0.1796(2) 0.0149(3) Uani 1 1 d . . .
C3 C 0.4656(2) 0.43163(5) 0.1431(2) 0.0170(3) Uani 1 1 d . . .
H3 H 0.3830 0.4120 0.0811 0.020 Uiso 1 1 calc R . .
C4 C 0.6429(2) 0.41831(5) 0.1971(2) 0.0184(3) Uani 1 1 d . . .
H4 H 0.6829 0.3895 0.1728 0.022 Uiso 1 1 calc R . .
C5 C 0.7638(2) 0.44741(5) 0.2880(2) 0.0190(3) Uani 1 1 d . . .
H5 H 0.8857 0.4380 0.3259 0.023 Uiso 1 1 calc R . .
C6 C 0.7098(2) 0.48954(5) 0.3238(2) 0.0168(3) Uani 1 1 d . . .
H6 H 0.7945 0.5089 0.3849 0.020 Uiso 1 1 calc R . .
C7 C 0.5289(2) 0.50392(5) 0.2697(2) 0.0147(3) Uani 1 1 d . . .
C8 C 0.4574(2) 0.54748(5) 0.29419(19) 0.0139(3) Uani 1 1 d . . .
C9 C 0.5222(2) 0.58738(5) 0.3696(2) 0.0145(3) Uani 1 1 d . . .
C10 C 0.7010(2) 0.59615(5) 0.4677(2) 0.0158(3) Uani 1 1 d . . .
C11 C 0.8641(2) 0.64663(5) 0.6522(2) 0.0206(4) Uani 1 1 d . . .
H11A H 0.8751 0.6253 0.7484 0.031 Uiso 1 1 calc R . .
H11B H 0.8512 0.6759 0.7018 0.031 Uiso 1 1 calc R . .
H11C H 0.9760 0.6455 0.5843 0.031 Uiso 1 1 calc R . .
C12 C 0.3772(2) 0.61832(5) 0.3428(2) 0.0147(3) Uani 1 1 d . . .
C13 C 0.3859(2) 0.66568(5) 0.3896(2) 0.0173(3) Uani 1 1 d . . .
C14 C 0.3444(3) 0.71727(6) 0.6129(3) 0.0326(5) Uani 1 1 d . . .
H14A H 0.4713 0.7278 0.5975 0.049 Uiso 1 1 calc R . .
H14B H 0.3182 0.7187 0.7381 0.049 Uiso 1 1 calc R . .
H14C H 0.2549 0.7356 0.5441 0.049 Uiso 1 1 calc R . .
C15 C 0.2280(2) 0.59861(5) 0.2530(2) 0.0149(3) Uani 1 1 d . . .
C16 C 0.0544(2) 0.61825(5) 0.1772(2) 0.0153(3) Uani 1 1 d . . .
C17 C -0.1235(2) 0.68337(5) 0.1742(2) 0.0210(4) Uani 1 1 d . . .
H17A H -0.2421 0.6672 0.1822 0.025 Uiso 1 1 calc R . .
H17B H -0.1052 0.6895 0.0483 0.025 Uiso 1 1 calc R . .
C18 C -0.1290(2) 0.72519(5) 0.2772(2) 0.0248(4) Uani 1 1 d . . .
H18A H -0.1469 0.7186 0.4015 0.037 Uiso 1 1 calc R . .
H18B H -0.2324 0.7433 0.2293 0.037 Uiso 1 1 calc R . .
H18C H -0.0111 0.7409 0.2678 0.037 Uiso 1 1 calc R . .
