#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:11:44 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240161.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_7240161
loop_
_publ_author_name
'Mandal, Susanta'
'Chhetri, Karan'
'Bhuyan, Samuzal'
'Roy, Biswajit G.'
_publ_section_title
;
 Efficient iron catalyzed ligand-free access to acridines and acridinium
 ions
;
_journal_issue                   10
_journal_name_full               'Green Chemistry'
_journal_page_first              3178
_journal_page_last               3185
_journal_paper_doi               10.1039/D0GC00617C
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C27 H22 F N O2'
_chemical_formula_sum            'C27 H22 F N O2'
_chemical_formula_weight         411.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-18 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                113.112(8)
_cell_angle_beta                 93.907(7)
_cell_angle_gamma                91.575(8)
_cell_formula_units_Z            2
_cell_length_a                   8.2718(8)
_cell_length_b                   10.4182(9)
_cell_length_c                   13.1630(11)
_cell_volume                     1039.06(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_measured_fraction_theta_full 0.9491
_diffrn_measured_fraction_theta_max 0.9491
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6200
_diffrn_reflns_theta_full        71.7205
_diffrn_reflns_theta_max         71.72
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.716
_exptl_crystal_density_diffrn    1.3151
_exptl_crystal_F_000             433.4033
_refine_diff_density_max         0.3377
_refine_diff_density_min         -0.3657
_refine_diff_density_rms         0.0867
_refine_ls_d_res_high            0.8119
_refine_ls_d_res_low             12.0618
_refine_ls_goodness_of_fit_ref   1.0727
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0727
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          1.3254
_refine_ls_shift/su_mean         0.3571
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2934
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2688
_reflns_number_total             3863
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0gc00617c2.cif
_cod_data_source_block           kar4FACRARO
_cod_depositor_comments
;Adding full bibliography for 7240160--7240161.cif.

 Adding full bibliography for 7240160--7240161.cif.
;
_cod_original_cell_volume        1039.07(17)
_cod_database_code               7240161
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
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_refinement_flags_posn
F1aa F 0.3730(3) 0.8948(2) 0.46148(19) 0.0839(8) Uani 1.000000 .
O0aa O -0.2887(3) 0.4399(3) 0.30501(19) 0.0649(7) Uani 1.000000 .
O2aa O 0.1560(3) 0.2577(2) 0.41865(18) 0.0635(7) Uani 1.000000 .
N9ba N 0.1111(3) 0.2471(3) 0.05539(19) 0.0491(6) Uani 1.000000 .
C0aa C 0.2343(4) 0.2851(4) -0.0936(3) 0.0616(8) Uani 1.000000 .
H0aa H 0.2562(4) 0.3786(4) -0.0468(3) 0.0739(10) Uiso 1.000000 R
C0ba C 0.1354(4) 0.5931(3) 0.2632(3) 0.0575(8) Uani 1.000000 .
H0ba H 0.0905(4) 0.5601(3) 0.1901(3) 0.0690(10) Uiso 1.000000 R
C0ca C 0.2250(5) 0.7217(4) 0.3090(3) 0.0682(10) Uani 1.000000 .
H0ca H 0.2441(5) 0.7729(4) 0.2664(3) 0.0818(12) Uiso 1.000000 R
C1aa C 0.1584(4) 0.1949(3) -0.0565(2) 0.0488(7) Uani 1.000000 .
C1ba C -0.1580(4) 0.2812(4) -0.0170(3) 0.0612(8) Uani 1.000000 .
H1ba H -0.1263(4) 0.2474(4) -0.0888(3) 0.0734(10) Uiso 1.000000 R
C1ca C 0.1252(5) 0.0567(4) -0.1267(3) 0.0702(10) Uani 1.000000 .
H1ca H 0.0734(5) -0.0043(4) -0.1017(3) 0.0843(12) Uiso 1.000000 R
C2aa C 0.1466(3) 0.2573(3) 0.2413(2) 0.0419(6) Uani 1.000000 .
C2ba C 0.2833(4) 0.7698(3) 0.4171(3) 0.0568(8) Uani 1.000000 .
C2ca C 0.1688(5) 0.0089(4) -0.2342(3) 0.0790(11) Uani 1.000000 .
H2ca H 0.1456(5) -0.0843(4) -0.2815(3) 0.0948(14) Uiso 1.000000 R
C3aa C -0.4512(4) 0.4682(5) 0.3280(3) 0.0740(11) Uani 1.000000 .
H3aa H -0.5187(7) 0.3834(7) 0.293(2) 0.1110(16) Uiso 1.000000 GR
H3ab H -0.4584(8) 0.505(3) 0.4067(4) 0.1110(16) Uiso 1.000000 GR
H3ac H -0.4871(12) 0.535(2) 0.299(2) 0.1110(16) Uiso 1.000000 GR
C3ba C 0.1749(4) 0.5696(3) 0.4360(2) 0.0498(7) Uani 1.000000 .
H3ba H 0.1575(4) 0.5195(3) 0.4797(2) 0.0597(8) Uiso 1.000000 R
C3ca C 0.2453(6) 0.0972(5) -0.2713(3) 0.0771(11) Uani 1.000000 .
H3ca H 0.2756(6) 0.0645(5) -0.3435(3) 0.0925(13) Uiso 1.000000 R
C4aa C 0.1925(6) 0.1935(5) 0.4932(3) 0.0816(12) Uani 1.000000 .
H4aa H 0.158(4) 0.0961(9) 0.4588(11) 0.1224(18) Uiso 1.000000 GR
H4ab H 0.3074(8) 0.203(3) 0.513(2) 0.1224(18) Uiso 1.000000 GR
H4ac H 0.137(3) 0.237(2) 0.5587(13) 0.1224(18) Uiso 1.000000 GR
C4ba C 0.3180(4) 0.1126(3) 0.1054(3) 0.0593(8) Uani 1.000000 .
H4ba H 0.3545(4) 0.0822(3) 0.0349(3) 0.0712(10) Uiso 1.000000 R
C4ca C 0.2777(5) 0.2355(5) -0.2013(3) 0.0784(11) Uani 1.000000 .
H4ca H 0.3294(5) 0.2960(5) -0.2268(3) 0.0941(13) Uiso 1.000000 R
C5aa C 0.0237(3) 0.3694(3) 0.2764(2) 0.0414(6) Uani 1.000000 .
H5aa H -0.0355(3) 0.3579(3) 0.3346(2) 0.0496(7) Uiso 1.000000 R
C5ba C 0.3343(4) 0.1096(3) 0.2878(3) 0.0602(8) Uani 1.000000 .
H5ba H 0.3786(4) 0.0749(3) 0.3381(3) 0.0722(10) Uiso 1.000000 R
C5ca C 0.2146(4) 0.2056(3) 0.3169(2) 0.0495(7) Uani 1.000000 .
C6aa C 0.1130(3) 0.5145(3) 0.3254(2) 0.0425(6) Uani 1.000000 .
C6ba C -0.3142(4) 0.3206(4) 0.0026(3) 0.0653(9) Uani 1.000000 .
H6ba H -0.3872(4) 0.3117(4) -0.0571(3) 0.0784(11) Uiso 1.000000 R
C6ca C 0.1932(3) 0.2054(3) 0.1339(2) 0.0459(7) Uani 1.000000 .
C7aa C -0.0478(3) 0.2924(3) 0.0713(2) 0.0460(7) Uani 1.000000 .
C7ba C 0.3860(4) 0.0668(4) 0.1824(3) 0.0652(9) Uani 1.000000 .
H7ba H 0.4690(4) 0.0055(4) 0.1632(3) 0.0783(11) Uiso 1.000000 R
C8aa C 0.2623(4) 0.6983(3) 0.4823(2) 0.0547(8) Uani 1.000000 .
H8aa H 0.3052(4) 0.7342(3) 0.5559(2) 0.0656(9) Uiso 1.000000 R
C8ba C -0.3658(4) 0.3726(4) 0.1078(3) 0.0612(9) Uani 1.000000 .
H8ba H -0.4722(4) 0.3977(4) 0.1192(3) 0.0735(10) Uiso 1.000000 R
C9aa C -0.2558(3) 0.3869(3) 0.1963(2) 0.0491(7) Uani 1.000000 .
C9ba C -0.0953(3) 0.3483(3) 0.1800(2) 0.0427(6) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C9aa O0aa C3aa 117.5(3) . . ?
C5ca O2aa C4aa 119.3(3) . . ?
C6ca N9ba C1aa 119.3(2) . . ?
C7aa N9ba C1aa 117.0(2) . . ?
C7aa N9ba C6ca 119.5(2) . . ?
C4ca C0aa C1aa 119.3(3) . . ?
C6aa C0ba C0ca 120.7(3) . . ?
C2ba C0ca C0ba 118.3(3) . . ?
C0aa C1aa N9ba 119.3(3) . . ?
C1ca C1aa N9ba 120.7(3) . . ?
C1ca C1aa C0aa 120.0(3) . . ?
C7aa C1ba C6ba 119.7(3) . . ?
C2ca C1ca C1aa 120.0(3) . . ?
C5ca C2aa C5aa 120.5(2) . . ?
C6ca C2aa C5aa 120.4(2) . . ?
C6ca C2aa C5ca 119.1(3) . . ?
C0ca C2ba F1aa 118.3(3) . . ?
C8aa C2ba F1aa 118.3(3) . . ?
C8aa C2ba C0ca 123.4(3) . . ?
C3ca C2ca C1ca 120.3(3) . . ?
C8aa C3ba C6aa 121.0(3) . . ?
C4ca C3ca C2ca 119.6(3) . . ?
C7ba C4ba C6ca 119.4(3) . . ?
C3ca C4ca C0aa 120.7(3) . . ?
C6aa C5aa C2aa 109.6(2) . . ?
C9ba C5aa C2aa 109.2(2) . . ?
C9ba C5aa C6aa 113.6(2) . . ?
C7ba C5ba C5ca 118.5(3) . . ?
C2aa C5ca O2aa 115.0(3) . . ?
C5ba C5ca O2aa 124.0(3) . . ?
C5ba C5ca C2aa 121.0(3) . . ?
C3ba C6aa C0ba 118.4(3) . . ?
C5aa C6aa C0ba 122.3(2) . . ?
C5aa C6aa C3ba 119.3(2) . . ?
C8ba C6ba C1ba 122.1(3) . . ?
C2aa C6ca N9ba 118.4(2) . . ?
C4ba C6ca N9ba 121.6(3) . . ?
C4ba C6ca C2aa 120.0(3) . . ?
C1ba C7aa N9ba 122.0(3) . . ?
C9ba C7aa N9ba 118.2(2) . . ?
C9ba C7aa C1ba 119.7(3) . . ?
C5ba C7ba C4ba 121.8(3) . . ?
C3ba C8aa C2ba 118.1(3) . . ?
C9aa C8ba C6ba 118.6(3) . . ?
C8ba C9aa O0aa 125.0(3) . . ?
C9ba C9aa O0aa 113.8(3) . . ?
C9ba C9aa C8ba 121.2(3) . . ?
C7aa C9ba C5aa 120.6(2) . . ?
C9aa C9ba C5aa 120.6(2) . . ?
C9aa C9ba C7aa 118.7(3) . . ?
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
F1aa C2ba 1.370(3) . ?
O0aa C3aa 1.412(4) . ?
O0aa C9aa 1.367(4) . ?
O2aa C4aa 1.410(4) . ?
O2aa C5ca 1.362(4) . ?
N9ba C1aa 1.442(3) . ?
N9ba C6ca 1.411(4) . ?
N9ba C7aa 1.410(4) . ?
C0aa C1aa 1.374(4) . ?
C0aa C4ca 1.382(5) . ?
C0ba C0ca 1.399(4) . ?
C0ba C6aa 1.384(4) . ?
C0ca C2ba 1.357(5) . ?
C1aa C1ca 1.379(4) . ?
C1ba C6ba 1.377(5) . ?
C1ba C7aa 1.393(4) . ?
C1ca C2ca 1.381(5) . ?
C2aa C5aa 1.522(4) . ?
C2aa C5ca 1.399(4) . ?
C2aa C6ca 1.387(4) . ?
C2ba C8aa 1.356(4) . ?
C2ca C3ca 1.359(6) . ?
C3ba C6aa 1.392(4) . ?
C3ba C8aa 1.393(4) . ?
C3ca C4ca 1.378(6) . ?
C4ba C6ca 1.401(4) . ?
C4ba C7ba 1.375(5) . ?
C5aa C6aa 1.535(3) . ?
C5aa C9ba 1.493(4) . ?
C5ba C5ca 1.391(4) . ?
C5ba C7ba 1.382(5) . ?
C6ba C8ba 1.377(5) . ?
C7aa C9ba 1.405(4) . ?
C8ba C9aa 1.385(4) . ?
C9aa C9ba 1.404(4) . ?
