#------------------------------------------------------------------------------
#$Date: 2017-07-07 11:35:30 +0300 (Fri, 07 Jul 2017) $
#$Revision: 198537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/01/4000133.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_4000133
loop_
_publ_author_name
'Field, Jason E.'
'Venkataraman, D.'
_publ_section_title
;
 HeterotriangulenesStructure and Properties
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              962
_journal_page_last               964
_journal_paper_doi               10.1021/cm010929y
_journal_volume                  14
_journal_year                    2002
_chemical_formula_moiety         'C19 H13 N O '
_chemical_formula_sum            'C19 H13 N O'
_chemical_formula_weight         271.319
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.970(1)
_cell_angle_beta                 79.005(1)
_cell_angle_gamma                75.622(1)
_cell_formula_units_Z            2
_cell_length_a                   8.6891(2)
_cell_length_b                   9.1609(2)
_cell_length_c                   9.3638(3)
_cell_measurement_reflns_used    2932
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     669.65(3)
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_number            5329
_diffrn_reflns_theta_max         27.52
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0525
_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)+(0.0907P)²+0.1203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2452
_reflns_number_total             3058
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-07

 Updating bibliography.

 Antanas Vaitkus,
 2017-07-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1           '
_cod_original_formula_sum        'C19 H13 N O '
_cod_database_code               4000133
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2331 0.1670 1.1796 0.0666(4) Uani 1 1 d . . .
N1 N 0.6005 -0.2236 1.2498 0.0379(3) Uani 1 1 d . . .
C1 C 0.6161(2) -0.0897(2) 1.2790(2) 0.0384(3) Uani 1 1 d . . .
C2 C 0.4911(2) 0.0452(2) 1.2572(2) 0.0416(3) Uani 1 1 d . . .
C3 C 0.5084(2) 0.1761(2) 1.2928(2) 0.0553(4) Uani 1 1 d . . .
H3 H 0.4251 0.2643 1.2806 0.066 Uiso 1 1 calc R . .
C4 C 0.6438(3) 0.1773(2) 1.3447(2) 0.0644(5) Uani 1 1 d . . .
H4 H 0.6525 0.2645 1.3692 0.077 Uiso 1 1 calc R . .
C5 C 0.7702(2) 0.0452(2) 1.3607(2) 0.0619(5) Uani 1 1 d . . .
H5 H 0.8642 0.0466 1.3934 0.074 Uiso 1 1 calc R . .
C6 C 0.7575(2) -0.0863(2) 1.3290(2) 0.0500(4) Uani 1 1 d . . .
H6 H 0.8424 -0.1730 1.3406 0.060 Uiso 1 1 calc R . .
C7 C 0.4666(2) -0.2250(2) 1.1900(1) 0.0369(3) Uani 1 1 d . . .
C8 C 0.3405(2) -0.0909(2) 1.1616(2) 0.0405(3) Uani 1 1 d . . .
C9 C 0.2080(2) -0.0943(2) 1.0983(2) 0.0520(4) Uani 1 1 d . . .
H9 H 0.1247 -0.0060 1.0793 0.062 Uiso 1 1 calc R . .
C10 C 0.1986(2) -0.2246(2) 1.0638(2) 0.0583(4) Uani 1 1 d . . .
H10 H 0.1106 -0.2243 1.0205 0.070 Uiso 1 1 calc R . .
C11 C 0.3228(2) -0.3582(2) 1.0945(2) 0.0538(4) Uani 1 1 d . . .
H11 H 0.3164 -0.4476 1.0725 0.065 Uiso 1 1 calc R . .
C12 C 0.4540(2) -0.3592(2) 1.1566(2) 0.0453(3) Uani 1 1 d . . .
H12 H 0.5353 -0.4493 1.1767 0.054 Uiso 1 1 calc R . .
C13 C 0.7229(2) -0.3664(1) 1.2907(2) 0.0358(3) Uani 1 1 d . . .
C14 C 0.7250(2) -0.4614(2) 1.4434(2) 0.0435(3) Uani 1 1 d . . .
H14 H 0.6470 -0.4354 1.5181 0.052 Uiso 1 1 calc R . .
C15 C 0.8453(2) -0.5967(2) 1.4840(2) 0.0488(4) Uani 1 1 d . . .
H15 H 0.8491 -0.6608 1.5864 0.059 Uiso 1 1 calc R . .
C16 C 0.9586(2) -0.6350(2) 1.3717(2) 0.0480(4) Uani 1 1 d . . .
H16 H 1.0389 -0.7252 1.3987 0.058 Uiso 1 1 calc R . .
C17 C 0.9538(2) -0.5409(2) 1.2202(2) 0.0500(4) Uani 1 1 d . . .
H17 H 1.0300 -0.5685 1.1451 0.060 Uiso 1 1 calc R . .
C18 C 0.8358(2) -0.4046(2) 1.1784(2) 0.0446(3) Uani 1 1 d . . .
H18 H 0.8331 -0.3402 1.0759 0.054 Uiso 1 1 calc R . .
C19 C 0.3457(2) 0.0497(2) 1.1984(2) 0.0445(3) Uani 1 1 d . . .
