#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005435
loop_
_publ_author_name
'Mizuguchi, J.'
_publ_section_title
5,15-Diaza-6,16-dihydroxytetrabenzo[b,e,k,n]perylene
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2315
_journal_page_last               2317
_journal_paper_doi               10.1107/S0108270196004271
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C34 H18 N2 O2'
_chemical_formula_weight         486.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.17(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.599(1)
_cell_length_b                   3.775(1)
_cell_length_c                   26.517(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      11.6
_cell_volume                     1056.7(3)
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), SCHAKAL92 (Keller, 1992)'
_computing_structure_refinement  'SDP in MULTAN82'
_computing_structure_solution    'SDP in MULTAN82 (Main et al., 1982)'
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3162
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      1.520
_exptl_crystal_density_method    'flotation in chloroform/dichloromethane'
_exptl_crystal_description       'acicular platelet'
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1822
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1822
_reflns_number_total             3102
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1086.cif
_cod_data_source_block           ta1086a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005435
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 -.2433(6) .065(2) .0704(3) .0377
O2* .318(2) .864(5) -.0184(6) .0215
N3 .2521(5) .706(2) .0171(2) .0334
C4 .0661(5) .454(2) .0502(2) .0240
C5 -.0639(5) .348(2) .0401(2) .0247
C6 -.1275(5) .201(2) .0784(2) .0246
C7 -.0702(6) .211(2) .1292(2) .0277
C8 -.1443(6) .119(2) .1686(3) .0326
C9 -.0976(7) .160(2) .2181(3) .0368
C10 .0226(7) .305(2) .2298(2) .0354
C11 .0973(6) .389(2) .1916(2) .0327
C12 .0560(5) .333(2) .1402(2) .0262
C13 .1304(5) .416(2) .0984(2) .0252
C14 .2671(5) .462(2) .1032(2) .0258
C15 .3493(6) .337(2) .1444(2) .0308
C16 .4785(6) .386(2) .1461(3) .0334
C17 .5321(6) .561(2) .1067(3) .0341
C18 .4571(6) .675(2) .0648(3) .0313
C19 .3252(5) .618(2) .0623(2) .0273
C20 .1285(5) .606(2) .0092(2) .0251
H81 -.225(6) .02(2) .158(2) ?
H91 -.147(6) .10(2) .243(3) ?
H101 .056(6) .37(2) .264(3) ?
H111 .167(7) .51(2) .202(3) ?
H151 .317(6) .16(2) .170(2) ?
H161 .535(6) .22(2) .171(3) ?
H171 .617(7) .69(2) .107(3) ?
H181 .493(6) .90(2) .036(3) ?
H1 -.301 -.012 .026 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 O2 O1 . 3_565 116.0(12) yes
C13 C4 C5 . . 121.5(5) yes
C20 C4 C13 . . 120.7(5) yes
C20 C5 C4 3_565 . 120.5(5) yes
C5 C6 O1 . . 122.7(6) yes
C7 C6 C5 . . 119.2(5) yes
C12 C7 C6 . . 121.0(5) yes
C9 C8 C7 . . 120.4(6) yes
C11 C10 C9 . . 120.0(6) yes
C11 C12 C7 . . 116.9(5) yes
C13 C12 C11 . . 124.2(6) yes
C14 C13 C4 . . 117.8(5) yes
C15 C14 C13 . . 124.5(6) yes
C19 C14 C15 . . 116.5(5) yes
C17 C16 C15 . . 120.5(6) yes
C19 C18 C17 . . 119.2(6) yes
C18 C19 N3 . . 118.0(6) yes
C4 C20 N3 . . 119.7(5) yes
C5 C20 C4 3_565 . 121.6(5) yes
C20 N3 C19 . . 120.8(5) yes
C20 C4 C5 . . 117.9(5) yes
C6 C5 C4 . . 119.8(5) yes
C20 C5 C6 3_565 . 119.7(5) yes
C7 C6 O1 . . 118.0(6) yes
C8 C7 C6 . . 118.4(6) yes
C12 C7 C8 . . 120.4(6) yes
C10 C9 C8 . . 120.2(6) yes
C12 C11 C10 . . 121.8(6) yes
C13 C12 C7 . . 118.7(5) yes
C12 C13 C4 . . 117.7(5) yes
C14 C13 C12 . . 124.4(5) yes
C19 C14 C13 . . 118.7(5) yes
C16 C15 C14 . . 121.4(6) yes
C18 C17 C16 . . 120.5(6) yes
C14 C19 N3 . . 120.3(5) yes
C18 C19 C14 . . 121.6(6) yes
C5 C20 N3 3_565 . 118.6(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C6 . 1.330(9) yes
N3 C20 . 1.362(7) yes
C4 C13 . 1.401(8) yes
C5 C6 . 1.385(8) yes
C6 C7 . 1.427(8) yes
C7 C12 . 1.420(8) yes
C9 C10 . 1.390(10) yes
C11 C12 . 1.411(9) yes
C13 C14 . 1.453(8) yes
C14 C19 . 1.421(8) yes
C16 C17 . 1.400(10) yes
C18 C19 . 1.410(8) yes
N3 C19 . 1.409(8) yes
C4 C5 . 1.437(7) yes
C4 C20 . 1.440(8) yes
C5 C20 3_565 1.431(8) yes
C7 C8 . 1.406(8) yes
C8 C9 . 1.370(10) yes
C10 C11 . 1.378(9) yes
C12 C13 . 1.452(8) yes
C14 C15 . 1.417(9) yes
C15 C16 . 1.378(9) yes
C17 C18 . 1.376(9) yes
