#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:15:52 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061817.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_7061817
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            'C28 H24 N4 O4'
_chemical_formula_weight         480.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 108.052(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6714(7)
_cell_length_b                   18.245(2)
_cell_length_c                   10.1498(13)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.39
_cell_volume                     1174.6(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.987
_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  0.0399
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17897
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.442
_diffrn_reflns_theta_min         2.233
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0560
_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)+(0.0630P)²+1.0718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2592
_reflns_number_total             2919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03717c2.cif
_cod_data_source_block           BIMB-BPDCA_100K
_cod_depositor_comments
'Adding full bibliography for 7061809--7061825.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061817
_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   0.966
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.2186(2) 0.33030(7) 0.49491(12) 0.0270(3) Uani 1 1 d D . . . .
N1 N 0.5349(2) 0.24450(8) 0.56046(14) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.1468(2) 0.33985(8) 0.59865(15) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.22435(19) 0.31201(7) 0.71257(12) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.8289(2) 0.18732(7) 0.57281(13) 0.0193(3) Uani 1 1 d . . . . .
C9 C -0.0449(2) 0.38733(8) 0.56703(16) 0.0200(3) Uani 1 1 d . . . . .
C14 C -0.1409(4) 0.39843(17) 0.6675(2) 0.0560(8) Uani 1 1 d . . . . .
H14 H -0.084948 0.375691 0.755520 0.067 Uiso 1 1 calc R U . . .
C13 C -0.3177(4) 0.4423(2) 0.6417(2) 0.0714(10) Uani 1 1 d . . . . .
H13 H -0.381215 0.449373 0.712586 0.086 Uiso 1 1 calc R U . . .
C12 C -0.4048(2) 0.47641(10) 0.51405(16) 0.0251(3) Uani 1 1 d . . . . .
C11 C -0.3084(2) 0.46398(8) 0.41301(16) 0.0203(3) Uani 1 1 d . . . . .
H11 H -0.365172 0.485995 0.324401 0.024 Uiso 1 1 calc R U . . .
C10 C -0.1311(2) 0.42011(8) 0.43895(16) 0.0217(3) Uani 1 1 d . . . . .
H10 H -0.067975 0.412420 0.368081 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6682(3) 0.22771(9) 0.49282(16) 0.0237(3) Uani 1 1 d . . . . .
H1 H 0.653078 0.242124 0.400288 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6128(3) 0.21331(8) 0.68971(16) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.549312 0.216383 0.761359 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7950(3) 0.17741(8) 0.69865(16) 0.0213(3) Uani 1 1 d . . . . .
H3 H 0.881412 0.150872 0.776003 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0049(2) 0.15872(8) 0.53178(17) 0.0214(3) Uani 1 1 d . . . . .
H4A H 1.138774 0.173343 0.601732 0.026 Uiso 1 1 calc R U . . .
H4B H 1.001781 0.180959 0.442195 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9998(2) 0.07623(8) 0.51739(15) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.8136(3) 0.03698(9) 0.4800(2) 0.0320(4) Uani 1 1 d . . . . .
H6 H 0.683724 0.061981 0.465918 0.038 Uiso 1 1 calc R U . . .
C7 C 1.1863(3) 0.03857(9) 0.5372(2) 0.0280(4) Uani 1 1 d . . . . .
H7 H 1.316034 0.064588 0.562880 0.034 Uiso 1 1 calc R U . . .
H1A H 0.340(3) 0.2999(14) 0.519(3) 0.083(10) Uiso 1 1 d 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
C1 N1 C2 106.53(13) . . ?
O2 C8 O1 123.93(14) . . ?
O2 C8 C9 121.83(13) . . ?
O1 C8 C9 114.23(13) . . ?
C1 N2 C3 107.62(13) . . ?
C1 N2 C4 125.78(13) . . ?
C3 N2 C4 126.60(13) . . ?
C14 C9 C10 118.63(15) . . ?
C14 C9 C8 119.31(15) . . ?
C10 C9 C8 122.06(14) . . ?
C9 C14 C13 120.67(17) . . ?
C14 C13 C12 121.40(17) . . ?
C11 C12 C13 117.38(15) . . ?
C11 C12 C12 121.11(18) . 3_466 ?
C13 C12 C12 121.51(18) . 3_466 ?
C10 C11 C12 121.22(14) . . ?
C9 C10 C11 120.69(14) . . ?
N1 C1 N2 110.67(14) . . ?
C3 C2 N1 109.20(14) . . ?
C2 C3 N2 105.99(13) . . ?
N2 C4 C5 112.82(12) . . ?
C7 C5 C6 118.37(14) . . ?
C7 C5 C4 119.29(14) . . ?
C6 C5 C4 122.30(13) . . ?
C5 C6 C7 120.90(15) . 3_756 ?
C5 C7 C6 120.72(15) . 3_756 ?
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 C8 1.2964(18) . ?
N1 C1 1.317(2) . ?
N1 C2 1.376(2) . ?
C8 O2 1.2214(19) . ?
C8 C9 1.495(2) . ?
N2 C1 1.3460(19) . ?
N2 C3 1.376(2) . ?
N2 C4 1.4585(19) . ?
C9 C14 1.377(2) . ?
C9 C10 1.384(2) . ?
C14 C13 1.382(3) . ?
C13 C12 1.391(3) . ?
C12 C11 1.387(2) . ?
C12 C12 1.487(3) 3_466 ?
C11 C10 1.384(2) . ?
C2 C3 1.359(2) . ?
C4 C5 1.511(2) . ?
C5 C7 1.381(2) . ?
C5 C6 1.381(2) . ?
C6 C7 1.389(2) 3_756 ?
