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#$Date: 2021-11-17 11:31:03 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565299.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_1565299
loop_
_publ_author_name
'Mandal, Arkalekha'
'Ghosh, Subhendu'
'Nath, Bhaskar'
'Patel, Bhisma Kumar'
_publ_section_title
;
 Role of non-covalent interactions to dictate chiral selective
 self-assembly in Ni(II), Cu(II) and Cd(II) complexes of a racemic
 1,2-dihydroquinazolinone ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119399
_journal_paper_doi               10.1016/j.ica.2019.119399
_journal_volume                  503
_journal_year                    2020
_chemical_formula_sum            'C44 H46 Cd2 N26 O4'
_chemical_formula_weight         1227.89
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.983(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4746(4)
_cell_length_b                   13.4468(4)
_cell_length_c                   21.0201(6)
_cell_measurement_reflns_used    5414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.94
_cell_volume                     2645.18(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area diffractometr'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12421
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+2.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                4255
_reflns_number_total             5414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-503-119399.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        2645.17(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1565299
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.04929(3) 0.903214(19) 0.565636(11) 0.04154(10) Uani 1 1 d . . .
O1 O 0.9901(3) 0.78045(16) 0.75155(12) 0.0534(7) Uani 1 1 d . . .
O2 O 0.7025(4) 0.5948(3) 0.30238(18) 0.1069(14) Uani 1 1 d . . .
N1 N 0.8400(3) 0.8116(2) 0.52785(14) 0.0473(7) Uani 1 1 d . . .
N2 N 0.9082(3) 0.8924(2) 0.64381(13) 0.0405(7) Uani 1 1 d . . .
N3 N 0.9515(3) 0.93231(18) 0.70604(12) 0.0352(6) Uani 1 1 d . . .
N4 N 1.1945(3) 0.9990(2) 0.64516(13) 0.0410(6) Uani 1 1 d . . .
N5 N 0.6906(3) 0.8441(2) 0.67441(15) 0.0530(8) Uani 1 1 d . . .
H5A H 0.7135 0.8665 0.7129 0.064 Uiso 1 1 calc R . .
H5B H 0.6089 0.8163 0.6629 0.064 Uiso 1 1 calc R . .
N6 N 0.9747(3) 1.07710(19) 0.76779(15) 0.0460(7) Uani 1 1 d . . .
H6 H 0.9297 1.1324 0.7695 0.055 Uiso 1 1 calc R . .
N7 N 1.2013(4) 0.7706(3) 0.58027(18) 0.0667(10) Uani 1 1 d . . .
N8 N 1.2945(4) 0.7646(2) 0.62350(17) 0.0540(8) Uani 1 1 d . . .
N9 N 1.3911(4) 0.7568(3) 0.6643(2) 0.0869(13) Uani 1 1 d . . .
N10 N 0.8972(4) 1.0546(3) 0.53084(15) 0.0578(9) Uani 1 1 d . . .
N11 N 0.7948(4) 1.0781(3) 0.55149(17) 0.0736(12) Uani 1 1 d . . .
N12 N 0.6993(7) 1.0995(6) 0.5745(3) 0.178(4) Uani 1 1 d . . .
N13 N 0.5403(5) 0.5310(3) 0.3571(2) 0.0788(12) Uani 1 1 d . . .
C1 C 0.8068(5) 0.7783(3) 0.46738(18) 0.0598(11) Uani 1 1 d . . .
H1 H 0.8779 0.7773 0.4415 0.072 Uiso 1 1 calc R . .
C2 C 0.6728(6) 0.7457(3) 0.4420(2) 0.0688(13) Uani 1 1 d . . .
H2 H 0.6539 0.7213 0.4001 0.083 Uiso 1 1 calc R . .
C3 C 0.5677(5) 0.7499(4) 0.4793(2) 0.0733(13) Uani 1 1 d . . .
H3 H 0.4753 0.7300 0.4628 0.088 Uiso 1 1 calc R . .
C4 C 0.5991(4) 0.7839(3) 0.5421(2) 0.0629(11) Uani 1 1 d . . .
H4 H 0.5285 0.7865 0.5682 0.075 Uiso 1 1 calc R . .
C5 C 0.7367(4) 0.8139(2) 0.56528(16) 0.0416(8) Uani 1 1 d . . .
C6 C 0.7814(4) 0.8522(2) 0.63278(16) 0.0380(7) Uani 1 1 d . . .
C7 C 0.9976(4) 0.8709(2) 0.75665(16) 0.0355(7) Uani 1 1 d . . .
C8 C 1.0446(4) 0.9219(2) 0.81857(15) 0.0369(7) Uani 1 1 d . . .
C9 C 1.0918(4) 0.8673(3) 0.87402(17) 0.0523(9) Uani 1 1 d . . .
H9 H 1.1042 0.7989 0.8712 0.063 Uiso 1 1 calc R . .
C10 C 1.1205(5) 0.9141(4) 0.93349(19) 0.0686(13) Uani 1 1 d . . .
H10 H 1.1535 0.8778 0.9705 0.082 Uiso 1 1 calc R . .
C11 C 1.0997(5) 1.0150(4) 0.9369(2) 0.0763(15) Uani 1 1 d . . .
H11 H 1.1182 1.0464 0.9768 0.092 Uiso 1 1 calc R . .
C12 C 1.0521(5) 1.0708(3) 0.8831(2) 0.0596(11) Uani 1 1 d . . .
H12 H 1.0381 1.1388 0.8868 0.072 Uiso 1 1 calc R . .
C13 C 1.0250(4) 1.0247(2) 0.82279(16) 0.0403(8) Uani 1 1 d . . .
C14 C 0.9999(4) 1.0365(2) 0.70759(16) 0.0377(7) Uani 1 1 d . . .
H14 H 0.9385 1.0722 0.6732 0.045 Uiso 1 1 calc R . .
C15 C 1.1561(4) 1.0479(2) 0.69551(15) 0.0374(7) Uani 1 1 d . . .
C16 C 1.2516(4) 1.1088(3) 0.73380(18) 0.0474(9) Uani 1 1 d . . .
H16 H 1.2227 1.1437 0.7677 0.057 Uiso 1 1 calc R . .
C17 C 1.3900(4) 1.1175(3) 0.7216(2) 0.0555(10) Uani 1 1 d . . .
H17 H 1.4550 1.1580 0.7472 0.067 Uiso 1 1 calc R . .
C18 C 1.4310(4) 1.0657(3) 0.6711(2) 0.0547(10) Uani 1 1 d . . .
H18 H 1.5241 1.0694 0.6624 0.066 Uiso 1 1 calc R . .
C19 C 1.3303(4) 1.0085(3) 0.63400(19) 0.0521(9) Uani 1 1 d . . .
H19 H 1.3569 0.9744 0.5993 0.063 Uiso 1 1 calc R . .
C20 C 0.6606(7) 0.5348(5) 0.3399(3) 0.107(2) Uani 1 1 d . . .
H20 H 0.7263 0.4870 0.3574 0.128 Uiso 1 1 calc R . .
C21 C 0.4347(7) 0.6030(5) 0.3225(3) 0.122(3) Uani 1 1 d . . .
H21A H 0.4115 0.6523 0.3523 0.184 Uiso 1 1 calc R . .
H21B H 0.3494 0.5681 0.3043 0.184 Uiso 1 1 calc R . .
H21C H 0.4753 0.6348 0.2887 0.184 Uiso 1 1 calc R . .
C22 C 0.4795(9) 0.4696(5) 0.3979(3) 0.156(4) Uani 1 1 d . . .
H22A H 0.4037 0.4319 0.3735 0.234 Uiso 1 1 calc R . .
H22B H 0.4418 0.5091 0.4294 0.234 Uiso 1 1 calc R . .
H22C H 0.5507 0.4250 0.4193 0.234 Uiso 1 1 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 0.0033 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'
Cd Cd -0.8075 1.2024 '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
N10 Cd1 N2 155.57(11) 3_776 .
N10 Cd1 N7 95.31(13) 3_776 .
N2 Cd1 N7 106.37(12) . .
N10 Cd1 N1 97.14(12) 3_776 .
N2 Cd1 N1 69.71(10) . .
N7 Cd1 N1 96.71(12) . .
N10 Cd1 N4 108.21(12) 3_776 .
N2 Cd1 N4 82.39(9) . .
N7 Cd1 N4 92.56(11) . .
N1 Cd1 N4 152.05(10) . .
N10 Cd1 N10 74.58(12) 3_776 .
N2 Cd1 N10 83.59(10) . .
N7 Cd1 N10 169.89(12) . .
N1 Cd1 N10 84.97(11) . .
N4 Cd1 N10 90.48(11) . .
C1 N1 C5 118.5(3) . .
C1 N1 Cd1 123.6(3) . .
C5 N1 Cd1 116.1(2) . .
C6 N2 N3 116.6(3) . .
C6 N2 Cd1 121.7(2) . .
N3 N2 Cd1 121.61(19) . .
C7 N3 N2 120.2(2) . .
C7 N3 C14 119.9(3) . .
N2 N3 C14 115.2(2) . .
C15 N4 C19 118.2(3) . .
C15 N4 Cd1 128.5(2) . .
C19 N4 Cd1 113.1(2) . .
C13 N6 C14 117.6(3) . .
N8 N7 Cd1 123.0(3) . .
N9 N8 N7 176.7(5) . .
N11 N10 Cd1 126.0(3) . 3_776
N11 N10 Cd1 125.4(3) . .
Cd1 N10 Cd1 105.42(12) 3_776 .
N12 N11 N10 176.5(5) . .
C20 N13 C22 133.9(7) . .
C20 N13 C21 113.8(6) . .
C22 N13 C21 112.2(6) . .
N1 C1 C2 122.9(4) . .
C3 C2 C1 118.5(4) . .
C2 C3 C4 119.7(4) . .
C5 C4 C3 119.0(4) . .
N1 C5 C4 121.3(3) . .
N1 C5 C6 115.7(3) . .
C4 C5 C6 123.0(3) . .
N2 C6 N5 126.3(3) . .
N2 C6 C5 115.1(3) . .
N5 C6 C5 118.6(3) . .
O1 C7 N3 121.8(3) . .
O1 C7 C8 123.0(3) . .
N3 C7 C8 115.0(3) . .
C9 C8 C13 119.8(3) . .
C9 C8 C7 120.4(3) . .
C13 C8 C7 119.3(3) . .
C10 C9 C8 120.5(4) . .
C11 C10 C9 119.0(4) . .
C12 C11 C10 121.8(4) . .
C11 C12 C13 119.7(4) . .
N6 C13 C8 119.0(3) . .
N6 C13 C12 121.7(3) . .
C8 C13 C12 119.2(3) . .
N6 C14 N3 106.7(3) . .
N6 C14 C15 113.7(3) . .
N3 C14 C15 113.2(3) . .
N4 C15 C16 121.0(3) . .
N4 C15 C14 117.6(3) . .
C16 C15 C14 121.3(3) . .
C17 C16 C15 119.8(3) . .
C18 C17 C16 119.5(4) . .
C19 C18 C17 117.9(4) . .
N4 C19 C18 123.5(4) . .
O2 C20 N13 127.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N10 2.239(3) 3_776
Cd1 N2 2.279(3) .
Cd1 N7 2.282(3) .
Cd1 N1 2.364(3) .
Cd1 N4 2.372(3) .
Cd1 N10 2.535(3) .
O1 C7 1.222(4) .
O2 C20 1.236(7) .
N1 C1 1.338(5) .
N1 C5 1.349(5) .
N2 C6 1.305(4) .
N2 N3 1.414(4) .
N3 C7 1.364(4) .
N3 C14 1.473(4) .
N4 C15 1.344(4) .
N4 C19 1.349(4) .
N5 C6 1.323(4) .
N6 C13 1.374(5) .
N6 C14 1.432(4) .
N7 N8 1.167(4) .
N8 N9 1.158(5) .
N10 N11 1.167(5) .
N10 Cd1 2.239(3) 3_776
N11 N12 1.127(5) .
N13 C20 1.250(7) .
N13 C22 1.380(7) .
N13 C21 1.498(8) .
C1 C2 1.371(6) .
C2 C3 1.362(7) .
C3 C4 1.383(6) .
C4 C5 1.379(5) .
C5 C6 1.507(5) .
C7 C8 1.477(4) .
C8 C9 1.391(5) .
C8 C13 1.399(4) .
C9 C10 1.388(6) .
C10 C11 1.375(7) .
C11 C12 1.372(6) .
C12 C13 1.399(5) .
C14 C15 1.547(5) .
C15 C16 1.381(5) .
C16 C17 1.380(5) .
C17 C18 1.375(6) .
C18 C19 1.370(5) .
