#------------------------------------------------------------------------------
#$Date: 2020-12-23 07:26:49 +0200 (Wed, 23 Dec 2020) $
#$Revision: 260112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241934.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_7241934
loop_
_publ_author_name
'Sahu, Meman'
'Manna, Amit Kumar'
'Chowdhury, Shubhamoy'
'Patra, Goutam Kumar'
_publ_section_title
;
 A novel dihydro phenylquinazolinone-based two-in-one colourimetric
 chemosensor for nickel(ii), copper(ii) and its copper complex for the
 fluorescent colourimetric nanomolar detection of the cyanide anion
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              44860
_journal_page_last               44875
_journal_paper_doi               10.1039/D0RA09023A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C20 H16 N4 O2'
_chemical_formula_sum            'C20 H16 N4 O2'
_chemical_formula_weight         344.38
_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             2020-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-12 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                108.299(17)
_cell_angle_beta                 91.374(12)
_cell_angle_gamma                94.052(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8671(6)
_cell_length_b                   9.1774(14)
_cell_length_c                   14.373(3)
_cell_volume                     856.8(2)
_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 0.5474
_diffrn_measured_fraction_theta_max 0.5474
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2595
_diffrn_reflns_theta_full        24.9777
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.3347
_exptl_crystal_F_000             360.1582
_refine_diff_density_max         0.1896
_refine_diff_density_min         -0.2378
_refine_diff_density_rms         0.0529
_refine_ls_d_res_high            0.8416
_refine_ls_d_res_low             8.6837
_refine_ls_goodness_of_fit_ref   1.0492
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0492
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1174
_reflns_number_total             1639
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra09023a2.cif
_cod_data_source_block           wit_AM_25_1
_cod_original_cell_volume        856.8(3)
_cod_database_code               7241934
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 N003(H003)
2.b Ternary CH refined with riding coordinates:
 C008(H008)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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
O001 O 0.3163(3) 0.4756(2) 0.7525(2) 0.0517(8) Uani 1.000000 .
O002 O 0.1827(3) 0.8600(2) 0.8956(2) 0.0656(9) Uani 1.000000 .
H002 H 0.2592(17) 0.7929(8) 0.879(4) 0.0984(14) Uiso 1.000000 GR
N003 N 0.9009(3) 0.4967(3) 0.7866(2) 0.0407(8) Uani 1.000000 .
H003 H 1.0239(3) 0.4979(3) 0.7764(2) 0.0488(10) Uiso 1.000000 R
N004 N 0.6094(3) 0.6182(2) 0.7945(2) 0.0349(8) Uani 1.000000 .
N005 N 0.5056(3) 0.7465(3) 0.8291(2) 0.0374(8) Uani 1.000000 .
N006 N 0.6917(4) 0.6242(3) 0.6123(3) 0.0503(9) Uani 1.000000 .
C007 C 0.8474(4) 0.6528(3) 0.6747(3) 0.0367(9) Uani 1.000000 .
C008 C 0.8169(4) 0.6311(3) 0.7744(3) 0.0350(9) Uani 1.000000 .
H008 H 0.8790(4) 0.7224(3) 0.8247(3) 0.0420(11) Uiso 1.000000 R
C009 C 1.0321(5) 0.6957(3) 0.6505(3) 0.0498(11) Uani 1.000000 .
H009 H 1.1384(5) 0.7145(3) 0.6952(3) 0.0598(13) Uiso 1.000000 R
C00A C 0.4945(4) 0.4817(3) 0.7526(3) 0.0346(9) Uani 1.000000 .
C00B C 0.8052(4) 0.3542(3) 0.7359(3) 0.0385(10) Uani 1.000000 .
C00C C 0.6063(4) 0.3457(3) 0.7147(3) 0.0383(10) Uani 1.000000 .
C00D C 0.8957(6) 0.6807(4) 0.4937(3) 0.0589(12) Uani 1.000000 .
H00D H 0.9077(6) 0.6891(4) 0.4312(3) 0.0707(14) Uiso 1.000000 R
C00E C 1.0545(6) 0.7099(4) 0.5580(4) 0.0577(12) Uani 1.000000 .
H00E H 1.1766(6) 0.7391(4) 0.5399(4) 0.0693(15) Uiso 1.000000 R
C00F C 0.5083(5) 0.2026(3) 0.6650(3) 0.0509(12) Uani 1.000000 .
H00F H 0.3747(5) 0.1962(3) 0.6502(3) 0.0611(14) Uiso 1.000000 R
C00G C 0.2781(5) 0.9994(4) 0.9054(3) 0.0467(10) Uani 1.000000 .
C00H C 0.5867(4) 0.8833(3) 0.8449(3) 0.0408(10) Uani 1.000000 .
H00H H 0.7174(4) 0.8979(3) 0.8319(3) 0.0489(12) Uiso 1.000000 R
C00I C 0.7190(6) 0.6390(4) 0.5235(4) 0.0624(12) Uani 1.000000 .
H00I H 0.6113(6) 0.6196(4) 0.4797(4) 0.0749(14) Uiso 1.000000 R
C00J C 0.4728(4) 1.0150(3) 0.8831(3) 0.0416(10) Uani 1.000000 .
C00K C 0.9041(5) 0.2202(4) 0.7119(3) 0.0520(12) Uani 1.000000 .
H00K H 1.0362(5) 0.2246(4) 0.7294(3) 0.0624(14) Uiso 1.000000 R
C00L C 0.6059(5) 0.0709(4) 0.6375(3) 0.0614(12) Uani 1.000000 .
H00L H 0.5401(5) -0.0235(4) 0.6030(3) 0.0737(15) Uiso 1.000000 R
C00M C 0.8028(5) 0.0813(4) 0.6619(3) 0.0613(13) Uani 1.000000 .
H00M H 0.8690(5) -0.0077(4) 0.6442(3) 0.0735(16) Uiso 1.000000 R
C00N C 0.5602(5) 1.1622(3) 0.8971(3) 0.0568(12) Uani 1.000000 .
H00N H 0.6911(5) 1.1744(3) 0.8837(3) 0.0682(14) Uiso 1.000000 R
C00O C 0.1742(5) 1.1293(4) 0.9392(3) 0.0655(13) Uani 1.000000 .
H00O H 0.0436(5) 1.1193(4) 0.9537(3) 0.0786(16) Uiso 1.000000 R
C00P C 0.2659(6) 1.2722(4) 0.9509(4) 0.0726(14) Uani 1.000000 .
H00P H 0.1961(6) 1.3588(4) 0.9733(4) 0.0872(17) Uiso 1.000000 R
C00Q C 0.4571(7) 1.2899(4) 0.9304(3) 0.0705(13) Uani 1.000000 .
H00Q H 0.5172(7) 1.3875(4) 0.9389(3) 0.0846(16) Uiso 1.000000 R
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 0.00347 0.00161 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'
O 0.01158 0.00611 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 0.00653 0.00323 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
C00B N003 C008 116.6(3) . . ?
C008 N004 N005 121.8(2) . . ?
C00A N004 N005 114.4(2) . . ?
C00A N004 C008 120.9(2) . . ?
C00H N005 N004 121.5(2) . . ?
C00I N006 C007 117.5(3) . . ?
C008 C007 N006 117.3(3) . . ?
C009 C007 N006 122.5(4) . . ?
C009 C007 C008 120.2(4) . . ?
N004 C008 N003 107.0(2) . . ?
C007 C008 N003 114.3(2) . . ?
C007 C008 N004 112.0(3) . . ?
C00E C009 C007 118.4(4) . . ?
N004 C00A O001 122.0(2) . . ?
C00C C00A O001 123.8(3) . . ?
C00C C00A N004 114.1(3) . . ?
C00C C00B N003 118.7(2) . . ?
C00K C00B N003 121.0(3) . . ?
C00K C00B C00C 120.2(3) . . ?
C00B C00C C00A 120.8(3) . . ?
C00F C00C C00A 119.8(3) . . ?
C00F C00C C00B 119.1(3) . . ?
C00I C00D C00E 118.3(4) . . ?
C00D C00E C009 119.5(3) . . ?
C00L C00F C00C 121.1(3) . . ?
C00J C00G O002 122.3(3) . . ?
C00O C00G O002 117.7(3) . . ?
C00O C00G C00J 120.0(3) . . ?
C00J C00H N005 119.6(3) . . ?
C00D C00I N006 123.9(4) . . ?
C00H C00J C00G 122.4(3) . . ?
C00N C00J C00G 118.5(3) . . ?
C00N C00J C00H 119.1(3) . . ?
C00M C00K C00B 119.0(3) . . ?
C00M C00L C00F 118.9(3) . . ?
C00L C00M C00K 121.6(3) . . ?
C00Q C00N C00J 121.3(3) . . ?
C00P C00O C00G 119.5(4) . . ?
C00Q C00P C00O 121.3(3) . . ?
C00P C00Q C00N 119.4(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
O001 C00A 1.221(3) . ?
O002 C00G 1.360(3) . ?
N003 C008 1.456(3) . ?
N003 C00B 1.389(4) . ?
N004 N005 1.382(3) . ?
N004 C008 1.465(3) . ?
N004 C00A 1.385(4) . ?
N005 C00H 1.287(3) . ?
N006 C007 1.335(4) . ?
N006 C00I 1.341(5) . ?
C007 C008 1.524(5) . ?
C007 C009 1.386(4) . ?
C009 C00E 1.387(6) . ?
C00A C00C 1.474(4) . ?
C00B C00C 1.383(4) . ?
C00B C00K 1.399(4) . ?
C00C C00F 1.397(4) . ?
C00D C00E 1.368(6) . ?
C00D C00I 1.366(5) . ?
C00F C00L 1.376(4) . ?
C00G C00J 1.390(4) . ?
C00G C00O 1.393(4) . ?
C00H C00J 1.453(4) . ?
C00J C00N 1.391(4) . ?
C00K C00M 1.379(5) . ?
C00L C00M 1.378(5) . ?
C00N C00Q 1.373(4) . ?
C00O C00P 1.373(5) . ?
C00P C00Q 1.362(5) . ?
