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#$Date: 2022-10-07 04:15:52 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061814.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_7061814
loop_
_publ_author_name
'Kumar, Sunil'
Priyasha,
'Das, Dinabandhu'
_publ_section_title
;
 Molecular tiltation and supramolecular interactions induced uniaxial NTE
 and biaxial PTE in bis-imidazole-based co-crystals
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18465
_journal_page_last               18470
_journal_paper_doi               10.1039/D2NJ03717C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C22 H20 N4 O4'
_chemical_formula_weight         404.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-16 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.568(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.446(3)
_cell_length_b                   6.7253(8)
_cell_length_c                   11.1474(12)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.74
_cell_volume                     2044.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22460
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.445
_diffrn_reflns_theta_min         2.988
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0415
_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)+(0.0503P)²+0.9533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2195
_reflns_number_total             2536
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03717c2.cif
_cod_data_source_block           BIMB-TA_250K
_cod_depositor_comments
'Adding full bibliography for 7061809--7061825.cif.'
_cod_original_cell_volume        2044.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061814
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
O1 O 0.29991(4) 0.22028(14) 0.13899(8) 0.0488(2) Uani 1 1 d . . . . .
O2 O 0.33841(4) 0.14596(15) -0.00393(9) 0.0554(3) Uani 1 1 d . . . . .
N2 N 0.39433(4) 0.81133(15) 0.24181(9) 0.0421(2) Uani 1 1 d . . . . .
N1 N 0.35946(4) 0.52246(17) 0.18469(10) 0.0486(3) Uani 1 1 d . . . . .
C9 C 0.45559(4) 0.99678(17) 0.40503(11) 0.0392(3) Uani 1 1 d . . . . .
C2 C 0.24621(4) -0.12643(19) 0.09676(11) 0.0419(3) Uani 1 1 d . . . . .
H2 H 0.243623 -0.042500 0.162008 0.050 Uiso 1 1 calc R U . . .
C5 C 0.36114(4) 0.67810(19) 0.25633(11) 0.0431(3) Uani 1 1 d . . . . .
H5 H 0.341630 0.694593 0.310946 0.052 Uiso 1 1 calc R U . . .
C3 C 0.27726(4) -0.07570(17) 0.02475(10) 0.0361(2) Uani 1 1 d . . . . .
C1 C 0.21926(4) -0.30011(19) 0.07209(11) 0.0422(3) Uani 1 1 d . . . . .
H1 H 0.198479 -0.334523 0.120967 0.051 Uiso 1 1 calc R U . . .
C4 C 0.30791(4) 0.10804(17) 0.05094(10) 0.0390(3) Uani 1 1 d . . . . .
C10 C 0.48539(5) 1.16260(19) 0.42384(13) 0.0496(3) Uani 1 1 d . . . . .
H10 H 0.475884 1.274328 0.371908 0.059 Uiso 1 1 calc R U . . .
C11 C 0.52922(5) 1.1657(2) 0.51869(13) 0.0521(3) Uani 1 1 d . . . . .
H11 H 0.548866 1.280551 0.531110 0.063 Uiso 1 1 calc R U . . .
C8 C 0.40638(5) 1.00039(19) 0.30720(13) 0.0491(3) Uani 1 1 d . . . . .
H8A H 0.380925 1.033217 0.347482 0.059 Uiso 1 1 calc R U . . .
H8B H 0.406524 1.105097 0.246158 0.059 Uiso 1 1 calc R U . . .
C7 C 0.41497(6) 0.7354(3) 0.15491(14) 0.0610(4) Uani 1 1 d . . . . .
H7 H 0.439481 0.794611 0.125378 0.073 Uiso 1 1 calc R U . . .
C6 C 0.39302(6) 0.5583(3) 0.12012(15) 0.0627(4) Uani 1 1 d . . . . .
H6 H 0.399739 0.472406 0.060550 0.075 Uiso 1 1 calc R U . . .
H1A H 0.3222(8) 0.334(3) 0.157(2) 0.097(7) Uiso 1 1 d . . . . .
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
C5 N2 C7 107.15(11) . . ?
C5 N2 C8 126.47(11) . . ?
C7 N2 C8 126.38(11) . . ?
C5 N1 C6 105.66(11) . . ?
C11 C9 C10 118.47(11) 5_676 . ?
C11 C9 C8 121.47(10) 5_676 . ?
C10 C9 C8 119.97(11) . . ?
C1 C2 C3 119.93(11) . . ?
N1 C5 N2 111.34(11) . . ?
C1 C3 C2 119.79(10) 7_545 . ?
C1 C3 C4 118.83(10) 7_545 . ?
C2 C3 C4 121.37(10) . . ?
C2 C1 C3 120.28(10) . 7_545 ?
O2 C4 O1 123.71(11) . . ?
O2 C4 C3 122.22(11) . . ?
O1 C4 C3 114.05(10) . . ?
C9 C10 C11 120.54(12) . . ?
C9 C11 C10 120.99(11) 5_676 . ?
N2 C8 C9 112.63(10) . . ?
C6 C7 N2 106.04(12) . . ?
C7 C6 N1 109.80(12) . . ?
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
O1 C4 1.3085(14) . ?
O2 C4 1.2227(14) . ?
N2 C5 1.3446(15) . ?
N2 C7 1.3667(17) . ?
N2 C8 1.4570(16) . ?
N1 C5 1.3092(16) . ?
N1 C6 1.3710(18) . ?
C9 C11 1.3765(18) 5_676 ?
C9 C10 1.3802(16) . ?
C9 C8 1.5095(17) . ?
C2 C1 1.3811(17) . ?
C2 C3 1.3947(15) . ?
C3 C1 1.3905(16) 7_545 ?
C3 C4 1.4925(15) . ?
C10 C11 1.3860(18) . ?
C7 C6 1.350(2) . ?
