#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000132.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_4000132
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010929y
_journal_year                    2002
_chemical_formula_moiety         'C20 H11 N O2 '
_chemical_formula_sum            'C20 H11 N O2'
_chemical_formula_weight         297.313
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.337(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2322(2)
_cell_length_b                   13.5080(4)
_cell_length_c                   10.7647(3)
_cell_measurement_reflns_used    1542
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      4.076
_cell_volume                     1342.08(6)
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_number            2795
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0392
_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)+(0.0621P)²+0.3891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                1371
_reflns_number_total             1524
_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      'C 2/c'
_cod_original_formula_sum        'C20 H11 N O2 '
_cod_database_code               4000132
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X+ 1/2,-Y+ 1/2,-Z'
'+X+ 1/2,+Y+ 1/2,+Z'
'-X,+Y,-Z+ 1/2'
'+X,-Y,+Z+ 1/2'
'+X+ 1/2,-Y+ 1/2,+Z+ 1/2'
'-X+ 1/2,+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
N1 N 0.0000 0.05262(9) 0.2500 0.0355(3) Uani 1 2 d S . .
O1 O 0.35873(9) 0.19651(7) 0.3827(1) 0.0653(3) Uani 1 1 d . . .
C1 C 0.0920(1) 0.00267(8) 0.3364(1) 0.0358(3) Uani 1 1 d . . .
C2 C 0.2142(1) 0.05137(8) 0.3861(1) 0.0393(3) Uani 1 1 d . . .
C3 C 0.3033(1) 0.00285(9) 0.4740(1) 0.0473(3) Uani 1 1 d . . .
H3 H 0.3856 0.0347 0.5054 0.057 Uiso 1 1 calc R . .
C4 C 0.2713(1) -0.0907(1) 0.5144(1) 0.0520(3) Uani 1 1 d . . .
H4 H 0.3315 -0.1224 0.5724 0.062 Uiso 1 1 calc R . .
C5 C 0.1474(1) -0.13753(9) 0.4673(1) 0.0479(3) Uani 1 1 d . . .
H5 H 0.1242 -0.2006 0.4954 0.057 Uiso 1 1 calc R . .
C6 C 0.0584(1) -0.09234(8) 0.3799(1) 0.0409(3) Uani 1 1 d . . .
H6 H -0.0240 -0.1248 0.3496 0.049 Uiso 1 1 calc R . .
C7 C 0.0000 0.1560(1) 0.2500 0.0352(3) Uani 1 2 d S . .
C8 C 0.1192(1) 0.20872(8) 0.30021(9) 0.0390(3) Uani 1 1 d . . .
C9 C 0.1176(1) 0.31198(9) 0.2974(1) 0.0467(3) Uani 1 1 d . . .
H9 H 0.1977 0.3467 0.3281 0.056 Uiso 1 1 calc R . .
C10 C 0.0000 0.3636(1) 0.2500 0.0509(4) Uani 1 2 d S . .
H10 H 0.0000 0.4325 0.2500 0.061 Uiso 1 2 calc SR . .
C11 C 0.2433(1) 0.15576(9) 0.3564(1) 0.0436(3) Uani 1 1 d . . .
