#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:20:22 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059507.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_7059507
loop_
_publ_author_name
'Khanra, Somnath'
'Ta, Sabyasachi'
'Ghosh, Milan'
'Chatterjee, Sudeshna'
'Mukherjee, Pallabi'
'Das, Debasis'
_publ_section_title
;
 Al3+ triggered aggregation induced emission of an anthracence based azine
 derivative in SDS medium
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8477
_journal_page_last               8485
_journal_paper_doi               10.1039/D0NJ00968G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C23 H18 N2 O2'
_chemical_formula_weight         354.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-19 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.752(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4580(12)
_cell_length_b                   9.6384(12)
_cell_length_c                   20.324(3)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.39
_cell_volume                     1820.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         2.702
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       Plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0010(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+0.2770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1674
_reflns_number_total             4516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00968g2.cif
_cod_data_source_block           HYANTVAN_1_a
_cod_depositor_comments
;Adding full bibliography for 7059507.cif.

 Adding full bibliography for 7059507.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059507
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.2411(2) -0.2687(2) 0.20226(10) 0.0709(6) Uani 1 1 d . . . . .
H001 H 0.2889 -0.2825 0.1731 0.106 Uiso 1 1 calc R U . . .
O002 O 0.4445(2) -0.0988(2) 0.17265(10) 0.0814(7) Uani 1 1 d . . . . .
N5 N 0.6475(3) 0.1393(2) 0.40599(10) 0.0600(6) Uani 1 1 d . . . . .
N004 N 0.7047(3) 0.1938(2) 0.47002(11) 0.0685(7) Uani 1 1 d . . . . .
C005 C 0.4225(3) -0.0957(3) 0.23725(13) 0.0562(7) Uani 1 1 d . . . . .
C006 C 0.8579(3) 0.3667(3) 0.52991(13) 0.0562(7) Uani 1 1 d . . . . .
C007 C 0.3153(3) -0.1848(3) 0.25002(14) 0.0560(7) Uani 1 1 d . . . . .
C008 C 0.4650(3) -0.0213(3) 0.35140(14) 0.0588(7) Uani 1 1 d . . . . .
C009 C 0.7865(3) 0.2934(3) 0.46942(13) 0.0637(8) Uani 1 1 d . . . . .
H009 H 0.8039 0.3239 0.4282 0.076 Uiso 1 1 calc R U . . .
C00A C 0.8320(3) 0.5093(3) 0.53424(15) 0.0609(8) Uani 1 1 d . . . . .
C00B C 0.4958(3) -0.0147(3) 0.28718(14) 0.0620(8) Uani 1 1 d . . . . .
H00B H 0.5669 0.0453 0.2783 0.074 Uiso 1 1 calc R U . . .
C00C C 0.5448(3) 0.0552(3) 0.40768(14) 0.0657(8) Uani 1 1 d . . . . .
H00C H 0.5183 0.0414 0.4490 0.079 Uiso 1 1 calc R U . . .
C00D C 0.9515(3) 0.2979(3) 0.58061(14) 0.0629(8) Uani 1 1 d . . . . .
C00E C 0.3572(3) -0.1075(3) 0.36320(15) 0.0697(8) Uani 1 1 d . . . . .
H00E H 0.3352 -0.1119 0.4059 0.084 Uiso 1 1 calc R U . . .
C00F C 0.2807(3) -0.1878(3) 0.31243(15) 0.0699(8) Uani 1 1 d . . . . .
H00F H 0.2059 -0.2439 0.3207 0.084 Uiso 1 1 calc R U . . .
C00G C 1.0193(3) 0.3739(4) 0.63814(16) 0.0770(9) Uani 1 1 d . . . . .
C00H C 0.8999(3) 0.5838(3) 0.59172(17) 0.0722(9) Uani 1 1 d . . . . .
C00I C 0.9896(4) 0.5148(4) 0.64193(17) 0.0856(10) Uani 1 1 d . . . . .
H00I H 1.0321 0.5639 0.6799 0.103 Uiso 1 1 calc R U . . .
C00J C 0.7397(4) 0.5839(3) 0.48360(18) 0.0828(10) Uani 1 1 d . . . . .
H00J H 0.6930 0.5371 0.4457 0.099 Uiso 1 1 calc R U . . .
C00K C 0.9844(4) 0.1536(3) 0.57816(17) 0.0839(10) Uani 1 1 d . . . . .
H00K H 0.9437 0.1017 0.5408 0.101 Uiso 1 1 calc R U . . .
C00L C 0.8730(5) 0.7284(4) 0.5956(2) 0.1033(13) Uani 1 1 d . . . . .
H00L H 0.9166 0.7781 0.6332 0.124 Uiso 1 1 calc R U . . .
C00M C 0.7182(4) 0.7212(4) 0.4891(2) 0.1111(14) Uani 1 1 d . . . . .
H00M H 0.6580 0.7684 0.4550 0.133 Uiso 1 1 calc R U . . .
C00N C 1.1132(4) 0.3024(6) 0.6903(2) 0.1176(15) Uani 1 1 d . . . . .
H00N H 1.1580 0.3508 0.7281 0.141 Uiso 1 1 calc R U . . .
C00O C 0.5603(4) -0.0264(5) 0.15542(18) 0.1200(15) Uani 1 1 d . . . . .
H00A H 0.5499 0.0708 0.1637 0.180 Uiso 1 1 calc R U . . .
H00D H 0.5619 -0.0406 0.1088 0.180 Uiso 1 1 calc R U . . .
H00G H 0.6486 -0.0596 0.1819 0.180 Uiso 1 1 calc R U . . .
C00P C 1.0728(5) 0.0920(4) 0.6287(3) 0.1152(14) Uani 1 1 d . . . . .
H00P H 1.0916 -0.0023 0.6260 0.138 Uiso 1 1 calc R U . . .
C00Q C 0.7866(5) 0.7932(4) 0.5464(3) 0.1222(16) Uani 1 1 d . . . . .
H00Q H 0.7709 0.8880 0.5498 0.147 Uiso 1 1 calc R U . . .
C00R C 1.1374(5) 0.1657(7) 0.6854(3) 0.142(2) Uani 1 1 d . . . . .
H00R H 1.1977 0.1200 0.7200 0.170 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 H001 109.5 . . ?
C005 O002 C00O 119.7(2) . . ?
C00C N5 N004 112.0(2) . . ?
C009 N004 N5 114.4(2) . . ?
C00B C005 O002 125.5(3) . . ?
C00B C005 C007 120.1(3) . . ?
O002 C005 C007 114.4(2) . . ?
C00D C006 C00A 121.0(3) . . ?
C00D C006 C009 121.3(2) . . ?
C00A C006 C009 117.7(2) . . ?
O001 C007 C00F 118.0(3) . . ?
O001 C007 C005 122.2(3) . . ?
C00F C007 C005 119.7(2) . . ?
C00E C008 C00B 119.0(3) . . ?
C00E C008 C00C 117.7(3) . . ?
C00B C008 C00C 123.3(3) . . ?
N004 C009 C006 123.9(3) . . ?
N004 C009 H009 118.1 . . ?
C006 C009 H009 118.1 . . ?
C006 C00A C00J 122.9(3) . . ?
C006 C00A C00H 119.4(3) . . ?
C00J C00A C00H 117.7(3) . . ?
C005 C00B C008 120.4(3) . . ?
C005 C00B H00B 119.8 . . ?
C008 C00B H00B 119.8 . . ?
N5 C00C C008 126.3(3) . . ?
N5 C00C H00C 116.9 . . ?
C008 C00C H00C 116.9 . . ?
C006 C00D C00G 119.2(3) . . ?
C006 C00D C00K 123.4(3) . . ?
C00G C00D C00K 117.5(3) . . ?
C008 C00E C00F 120.8(3) . . ?
C008 C00E H00E 119.6 . . ?
C00F C00E H00E 119.6 . . ?
C007 C00F C00E 119.9(3) . . ?
C007 C00F H00F 120.1 . . ?
C00E C00F H00F 120.1 . . ?
C00I C00G C00D 118.8(3) . . ?
C00I C00G C00N 122.3(4) . . ?
C00D C00G C00N 118.9(4) . . ?
C00I C00H C00A 119.3(3) . . ?
C00I C00H C00L 121.7(4) . . ?
C00A C00H C00L 118.9(4) . . ?
C00H C00I C00G 122.4(3) . . ?
C00H C00I H00I 118.8 . . ?
C00G C00I H00I 118.8 . . ?
C00M C00J C00A 121.4(3) . . ?
C00M C00J H00J 119.3 . . ?
C00A C00J H00J 119.3 . . ?
C00P C00K C00D 121.0(4) . . ?
C00P C00K H00K 119.5 . . ?
C00D C00K H00K 119.5 . . ?
C00Q C00L C00H 120.8(4) . . ?
C00Q C00L H00L 119.6 . . ?
C00H C00L H00L 119.6 . . ?
C00J C00M C00Q 120.0(4) . . ?
C00J C00M H00M 120.0 . . ?
C00Q C00M H00M 120.0 . . ?
C00R C00N C00G 120.6(4) . . ?
C00R C00N H00N 119.7 . . ?
C00G C00N H00N 119.7 . . ?
O002 C00O H00A 109.5 . . ?
O002 C00O H00D 109.5 . . ?
H00A C00O H00D 109.5 . . ?
O002 C00O H00G 109.5 . . ?
H00A C00O H00G 109.5 . . ?
H00D C00O H00G 109.5 . . ?
C00K C00P C00R 121.6(4) . . ?
C00K C00P H00P 119.2 . . ?
C00R C00P H00P 119.2 . . ?
C00L C00Q C00M 121.1(4) . . ?
C00L C00Q H00Q 119.4 . . ?
C00M C00Q H00Q 119.4 . . ?
C00N C00R C00P 120.5(4) . . ?
C00N C00R H00R 119.8 . . ?
C00P C00R H00R 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.355(3) . ?
O001 H001 0.8200 . ?
O002 C005 1.367(3) . ?
O002 C00O 1.397(4) . ?
N5 C00C 1.270(3) . ?
N5 N004 1.414(3) . ?
N004 C009 1.235(3) . ?
C005 C00B 1.363(4) . ?
C005 C007 1.390(4) . ?
C006 C00D 1.394(4) . ?
C006 C00A 1.401(3) . ?
C006 C009 1.469(4) . ?
C007 C00F 1.368(4) . ?
C008 C00E 1.371(4) . ?
C008 C00B 1.391(4) . ?
C008 C00C 1.449(4) . ?
C009 H009 0.9300 . ?
C00A C00J 1.415(4) . ?
C00A C00H 1.419(4) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00D C00G 1.427(4) . ?
C00D C00K 1.428(4) . ?
C00E C00F 1.382(4) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G C00I 1.392(5) . ?
C00G C00N 1.427(5) . ?
C00H C00I 1.371(4) . ?
C00H C00L 1.422(4) . ?
C00I H00I 0.9300 . ?
C00J C00M 1.347(4) . ?
C00J H00J 0.9300 . ?
C00K C00P 1.337(5) . ?
C00K H00K 0.9300 . ?
C00L C00Q 1.324(5) . ?
C00L H00L 0.9300 . ?
C00M C00Q 1.405(5) . ?
C00M H00M 0.9300 . ?
C00N C00R 1.344(6) . ?
C00N H00N 0.9300 . ?
C00O H00A 0.9600 . ?
C00O H00D 0.9600 . ?
C00O H00G 0.9600 . ?
C00P C00R 1.393(6) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
