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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/7/06/18/7061809.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_7061809
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                 106.737(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.293(3)
_cell_length_b                   6.7462(8)
_cell_length_c                   11.0709(12)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.01
_cell_volume                     2023.6(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      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22052
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         3.007
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0387
_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)+(0.0515P)²+1.2923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2298
_reflns_number_total             2513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03717c2.cif
_cod_data_source_block           BIMB-TA_100K
_cod_depositor_comments
'Adding full bibliography for 7061809--7061825.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061809
_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   0.983
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 0.29918(3) 0.22274(12) 0.13767(7) 0.03094(19) Uani 1 1 d . . . . .
O2 O 0.33863(3) 0.14623(13) -0.00513(8) 0.0347(2) Uani 1 1 d . . . . .
N2 N 0.39347(3) 0.81343(14) 0.23838(8) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.35852(4) 0.52393(14) 0.18175(9) 0.0312(2) Uani 1 1 d . . . . .
C9 C 0.45531(4) 0.99768(15) 0.40328(10) 0.0259(2) Uani 1 1 d . . . . .
C2 C 0.24609(4) -0.12568(16) 0.09756(10) 0.0270(2) Uani 1 1 d . . . . .
H2 H 0.243460 -0.040702 0.163755 0.032 Uiso 1 1 calc R U . . .
C5 C 0.36015(4) 0.67992(16) 0.25398(10) 0.0277(2) Uani 1 1 d . . . . .
C3 C 0.27709(4) -0.07514(15) 0.02417(9) 0.0237(2) Uani 1 1 d . . . . .
C1 C 0.21922(4) -0.30027(16) 0.07326(10) 0.0270(2) Uani 1 1 d . . . . .
H1 H 0.198217 -0.335246 0.123120 0.032 Uiso 1 1 calc R U . . .
C4 C 0.30771(4) 0.10934(16) 0.04983(9) 0.0253(2) Uani 1 1 d . . . . .
C10 C 0.48562(4) 1.16355(17) 0.42285(11) 0.0328(3) Uani 1 1 d . . . . .
H10 H 0.476168 1.276235 0.369922 0.039 Uiso 1 1 calc R U . . .
C11 C 0.52971(4) 1.16568(17) 0.51944(11) 0.0346(3) Uani 1 1 d . . . . .
H11 H 0.549854 1.280900 0.532640 0.041 Uiso 1 1 calc R U . . .
C8 C 0.40579(4) 1.00220(16) 0.30405(11) 0.0318(2) Uani 1 1 d . . . . .
H8A H 0.379907 1.036270 0.344604 0.038 Uiso 1 1 calc R U . . .
H8B H 0.406149 1.107217 0.241859 0.038 Uiso 1 1 calc R U . . .
C7 C 0.41420(5) 0.7374(2) 0.15018(12) 0.0398(3) Uani 1 1 d . . . . .
C6 C 0.39223(5) 0.5594(2) 0.11579(13) 0.0405(3) Uani 1 1 d . . . . .
H5 H 0.3405(5) 0.700(2) 0.3118(14) 0.037(4) Uiso 1 1 d . . . . .
H6 H 0.3966(6) 0.465(3) 0.0527(16) 0.055(5) Uiso 1 1 d . . . . .
H7 H 0.4393(6) 0.812(3) 0.1262(16) 0.053(5) Uiso 1 1 d . . . . .
H1A H 0.3218(8) 0.336(3) 0.1535(19) 0.077(6) 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 107.35(9) . . ?
C5 N2 C8 126.46(9) . . ?
C7 N2 C8 126.19(10) . . ?
C5 N1 C6 105.94(10) . . ?
C11 C9 C10 118.65(10) 5_676 . ?
C11 C9 C8 121.34(9) 5_676 . ?
C10 C9 C8 119.92(10) . . ?
C1 C2 C3 119.68(9) . . ?
N1 C5 N2 111.09(10) . . ?
C1 C3 C2 120.09(9) 7_545 . ?
C1 C3 C4 118.69(9) 7_545 . ?
C2 C3 C4 121.21(9) . . ?
C2 C1 C3 120.23(9) . 7_545 ?
O2 C4 O1 123.97(10) . . ?
O2 C4 C3 122.10(9) . . ?
O1 C4 C3 113.91(9) . . ?
C9 C10 C11 120.37(10) . . ?
C9 C11 C10 120.97(10) 5_676 . ?
N2 C8 C9 112.54(9) . . ?
C6 C7 N2 105.97(10) . . ?
C7 C6 N1 109.65(11) . . ?
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 1.3131(13) . ?
O2 C4 1.2262(13) . ?
N2 C5 1.3504(14) . ?
N2 C7 1.3749(15) . ?
N2 C8 1.4581(14) . ?
N1 C5 1.3144(14) . ?
N1 C6 1.3789(16) . ?
C9 C11 1.3847(16) 5_676 ?
C9 C10 1.3884(15) . ?
C9 C8 1.5112(15) . ?
C2 C1 1.3855(15) . ?
C2 C3 1.3988(14) . ?
C3 C1 1.3947(14) 7_545 ?
C3 C4 1.4962(14) . ?
C10 C11 1.3897(15) . ?
C7 C6 1.3551(18) . ?
