#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:57:02 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171067 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/17/7221737.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_7221737
loop_
_publ_author_name
'Jindo, Takumi'
'Kim, Byung-Soon'
'Sasaki, Naho'
'Shinohara, Yohei'
'Son, Young-A'
'Kim, Sung-Hoon'
'Matsumoto, Shinya'
_publ_section_title
;
 The effect of terminal dimethyl and diethyl substituents on the
 J-aggregate-like molecular arrangement of bisazomethine dye molecules
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7213
_journal_paper_doi               10.1039/C5CE00845J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C30 H38 N6 O2'
_chemical_formula_sum            'C30 H38 N6 O2'
_chemical_formula_weight         514.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                115.2669(12)
_cell_angle_beta                 98.1638(14)
_cell_angle_gamma                102.7069(14)
_cell_formula_units_Z            1
_cell_length_a                   8.5720(3)
_cell_length_b                   9.4914(3)
_cell_length_c                   10.6283(3)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    296
_cell_measurement_theta_max      67.86
_cell_measurement_theta_min      4.78
_cell_volume                     735.06(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7020
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             276.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1273P)²+0.1146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2556
_reflns_number_gt                1221
_reflns_number_total             2516
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce00845j2.cif
_cod_data_source_block           BSK11-04
_cod_depositor_comments
'Adding full bibliography for 7221734--7221739.cif.'
_cod_database_code               7221737
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
O1 O 0.3618(3) 0.1789(3) 0.9619(3) 0.0773(8) Uani 1.0 2 d .
N1 N 0.9424(4) 0.3497(4) 1.1908(4) 0.0912(10) Uani 1.0 2 d .
N2 N 0.7764(3) 0.4284(3) 0.9195(3) 0.0591(7) Uani 1.0 2 d .
N3 N 0.0098(4) 0.2206(4) 0.5907(3) 0.0747(9) Uani 1.0 2 d .
C1 C 0.9422(4) 0.4013(4) 1.1125(4) 0.0674(9) Uani 1.0 2 d .
C2 C 0.9278(4) 0.4583(4) 1.0071(3) 0.0576(8) Uani 1.0 2 d .
C3 C 0.6410(4) 0.3533(4) 0.9350(4) 0.0589(8) Uani 1.0 2 d .
C4 C 0.4817(4) 0.3183(4) 0.8464(3) 0.0554(8) Uani 1.0 2 d .
C5 C 0.4608(4) 0.3716(4) 0.7429(4) 0.0651(9) Uani 1.0 2 d .
C6 C 0.3078(4) 0.3429(4) 0.6613(4) 0.0733(10) Uani 1.0 2 d .
C7 C 0.1623(4) 0.2539(4) 0.6747(4) 0.0617(9) Uani 1.0 2 d .
C8 C 0.1811(4) 0.1980(4) 0.7788(3) 0.0608(8) Uani 1.0 2 d .
C9 C 0.3370(4) 0.2301(4) 0.8614(3) 0.0572(8) Uani 1.0 2 d .
C10 C 0.2248(5) 0.1021(5) 0.9975(4) 0.0821(11) Uani 1.0 2 d .
C11 C 0.2971(5) 0.0584(6) 1.1084(5) 0.0961(13) Uani 1.0 2 d .
C12 C 0.4089(7) 0.2028(7) 1.2454(5) 0.1163(16) Uani 1.0 2 d .
C13 C 0.4980(6) 0.1580(7) 1.3454(5) 0.1282(18) Uani 1.0 2 d .
C14 C -0.0074(5) 0.2792(5) 0.4843(5) 0.0974(13) Uani 1.0 2 d .
C15 C -0.1394(5) 0.1369(5) 0.6084(4) 0.0803(11) Uani 1.0 2 d .
H1 H 0.6479 0.3211 1.0064 0.0707 Uiso 1.0 2 calc R
H2 H 0.5544 0.4285 0.7292 0.0781 Uiso 1.0 2 calc R
H3 H 0.2996 0.3831 0.5955 0.0880 Uiso 1.0 2 calc R
H4 H 0.0878 0.1394 0.7914 0.0730 Uiso 1.0 2 calc R
H5A H 0.1514 0.0043 0.9123 0.0985 Uiso 1.0 2 calc R
H6B H 0.1621 0.1766 1.0366 0.0985 Uiso 1.0 2 calc R
H7B H 0.2069 0.0004 1.1313 0.1153 Uiso 1.0 2 calc R
H8A H 0.3591 -0.0159 1.0667 0.1153 Uiso 1.0 2 calc R
H9A H 0.4897 0.2696 1.2215 0.1395 Uiso 1.0 2 calc R
H10B H 0.3433 0.2689 1.2944 0.1395 Uiso 1.0 2 calc R
H11A H 0.5684 0.0979 1.2998 0.1538 Uiso 1.0 2 calc R
H12C H 0.4191 0.0912 1.3692 0.1538 Uiso 1.0 2 calc R
H13B H 0.5644 0.2559 1.4319 0.1538 Uiso 1.0 2 calc R
H14A H 0.0733 0.3850 0.5215 0.1169 Uiso 1.0 2 calc R
H15C H -0.1169 0.2877 0.4649 0.1169 Uiso 1.0 2 calc R
H16B H 0.0099 0.2034 0.3967 0.1169 Uiso 1.0 2 calc R
H17C H -0.2334 0.1470 0.5560 0.0964 Uiso 1.0 2 calc R
H18B H -0.1361 0.1845 0.7090 0.0964 Uiso 1.0 2 calc R
H19A H -0.1487 0.0229 0.5721 0.0964 Uiso 1.0 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_3
C9 O1 C10 120.8(3) yes .
C2 N2 C3 120.0(4) yes .
C7 N3 C14 120.4(4) yes .
C7 N3 C15 122.0(4) yes .
C14 N3 C15 117.5(4) yes .
N1 C1 C2 175.3(3) yes .
N2 C2 C1 122.0(3) yes .
N2 C2 C2 120.2(4) yes 2_767
C1 C2 C2 117.8(3) yes 2_767
N2 C3 C4 122.1(4) yes .
C3 C4 C5 122.1(3) yes .
C3 C4 C9 121.0(4) yes .
C5 C4 C9 116.9(3) yes .
C4 C5 C6 122.2(4) yes .
C5 C6 C7 121.4(4) yes .
N3 C7 C6 121.7(4) yes .
N3 C7 C8 121.1(4) yes .
C6 C7 C8 117.2(3) yes .
C7 C8 C9 120.4(4) yes .
O1 C9 C4 115.4(3) yes .
O1 C9 C8 122.8(3) yes .
C4 C9 C8 121.9(4) yes .
O1 C10 C11 106.5(3) yes .
C10 C11 C12 114.1(5) yes .
C11 C12 C13 113.8(5) yes .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1 C9 1.359(5) yes .
O1 C10 1.427(5) yes .
N1 C1 1.131(7) yes .
N2 C2 1.378(4) yes .
N2 C3 1.294(5) yes .
N3 C7 1.361(5) yes .
N3 C14 1.460(7) yes .
N3 C15 1.433(5) yes .
C1 C2 1.440(6) yes .
C2 C2 1.380(5) yes 2_767
C3 C4 1.425(5) yes .
C4 C5 1.399(6) yes .
C4 C9 1.406(5) yes .
C5 C6 1.366(5) yes .
C6 C7 1.407(5) yes .
C7 C8 1.422(6) yes .
C8 C9 1.382(5) yes .
C10 C11 1.507(8) yes .
C11 C12 1.496(5) yes .
C12 C13 1.480(10) yes .
