#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:15:52 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061819.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_7061819
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                 105.470(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5718(9)
_cell_length_b                   18.708(3)
_cell_length_c                   10.3308(17)
_cell_measurement_reflns_used    5278
_cell_measurement_temperature    396(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.32
_cell_volume                     1224.1(3)
_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      396(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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            19382
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.317
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_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         0.132
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0567
_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)+(0.0627P)²+0.2497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2000
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03717c2.cif
_cod_data_source_block           BIMB-BPDCA_400K
_cod_depositor_comments
'Adding full bibliography for 7061809--7061825.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061819
_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   0.968
_shelx_estimated_absorpt_t_max   0.996
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 0.2122(2) 0.32613(8) 0.49553(14) 0.0862(5) Uani 1 1 d D . . . .
N1 N 0.5333(2) 0.24127(8) 0.56001(16) 0.0727(5) Uani 1 1 d . . . . .
C8 C 0.1372(3) 0.33916(10) 0.5963(2) 0.0662(5) Uani 1 1 d . . . . .
O2 O 0.2104(3) 0.31423(10) 0.70624(16) 0.1058(6) Uani 1 1 d . . . . .
N2 N 0.8239(2) 0.18374(7) 0.56639(16) 0.0676(4) Uani 1 1 d . . . . .
C9 C -0.0519(3) 0.38654(9) 0.56530(18) 0.0611(4) Uani 1 1 d . . . . .
C14 C -0.1533(4) 0.40006(14) 0.6625(2) 0.0929(7) Uani 1 1 d . . . . .
H14 H -0.103999 0.379231 0.746797 0.111 Uiso 1 1 calc R U . . .
C13 C -0.3275(4) 0.44409(15) 0.6372(2) 0.0992(8) Uani 1 1 d . . . . .
H13 H -0.393682 0.452398 0.704883 0.119 Uiso 1 1 calc R U . . .
C12 C -0.4059(3) 0.47611(10) 0.51376(18) 0.0631(4) Uani 1 1 d . . . . .
C11 C -0.3049(3) 0.46106(10) 0.4162(2) 0.0728(5) Uani 1 1 d . . . . .
H11 H -0.355476 0.480934 0.331178 0.087 Uiso 1 1 calc R U . . .
C10 C -0.1298(3) 0.41700(11) 0.4420(2) 0.0728(5) Uani 1 1 d . . . . .
H10 H -0.064147 0.407981 0.374258 0.087 Uiso 1 1 calc R U . . .
C1 C 0.6648(3) 0.22220(10) 0.4911(2) 0.0691(5) Uani 1 1 d . . . . .
C2 C 0.6100(4) 0.21324(11) 0.6849(2) 0.0776(6) Uani 1 1 d . . . . .
C3 C 0.7894(4) 0.17781(11) 0.6903(2) 0.0793(6) Uani 1 1 d . . . . .
C4 C 1.0003(3) 0.15455(11) 0.5226(3) 0.0822(6) Uani 1 1 d . . . . .
H4A H 1.131378 0.169396 0.585275 0.099 Uiso 1 1 calc R U . . .
H4B H 0.997287 0.174402 0.435400 0.099 Uiso 1 1 calc R U . . .
C5 C 0.9972(3) 0.07432(9) 0.51295(19) 0.0643(5) Uani 1 1 d . . . . .
C6 C 0.8141(3) 0.03578(11) 0.4763(3) 0.0871(7) Uani 1 1 d . . . . .
H6 H 0.685331 0.059474 0.459857 0.105 Uiso 1 1 calc R U . . .
C7 C 1.1835(3) 0.03778(11) 0.5370(2) 0.0812(6) Uani 1 1 d . . . . .
H7 H 1.310395 0.062684 0.562566 0.097 Uiso 1 1 calc R U . . .
H2 H 0.540(3) 0.2197(11) 0.755(2) 0.095(7) Uiso 1 1 d . . . . .
H1 H 0.653(3) 0.2336(11) 0.396(2) 0.091(6) Uiso 1 1 d . . . . .
H3 H 0.881(4) 0.1526(13) 0.757(2) 0.099(7) Uiso 1 1 d . . . . .
H1A H 0.334(3) 0.2966(12) 0.521(3) 0.138(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 106.25(16) . . ?
O2 C8 O1 123.14(17) . . ?
O2 C8 C9 122.29(17) . . ?
O1 C8 C9 114.56(17) . . ?
C1 N2 C3 106.90(16) . . ?
C1 N2 C4 125.81(18) . . ?
C3 N2 C4 127.29(17) . . ?
C10 C9 C14 118.21(17) . . ?
C10 C9 C8 122.20(16) . . ?
C14 C9 C8 119.58(17) . . ?
C9 C14 C13 120.92(19) . . ?
C14 C13 C12 121.49(19) . . ?
C11 C12 C13 117.02(17) . . ?
C11 C12 C12 121.4(2) . 3_466 ?
C13 C12 C12 121.6(2) . 3_466 ?
C12 C11 C10 121.38(18) . . ?
C9 C10 C11 120.96(17) . . ?
N1 C1 N2 111.02(18) . . ?
C3 C2 N1 109.25(19) . . ?
C2 C3 N2 106.58(19) . . ?
N2 C4 C5 113.39(16) . . ?
C7 C5 C6 117.81(17) . . ?
C7 C5 C4 119.48(17) . . ?
C6 C5 C4 122.68(16) . . ?
C5 C6 C7 121.31(16) . 3_756 ?
C5 C7 C6 120.88(18) . 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 1.288(2) . ?
N1 C1 1.308(2) . ?
N1 C2 1.359(3) . ?
C8 O2 1.203(2) . ?
C8 C9 1.490(2) . ?
N2 C1 1.335(2) . ?
N2 C3 1.363(3) . ?
N2 C4 1.458(2) . ?
C9 C10 1.365(3) . ?
C9 C14 1.369(3) . ?
C14 C13 1.377(3) . ?
C13 C12 1.378(3) . ?
C12 C11 1.376(2) . ?
C12 C12 1.490(3) 3_466 ?
C11 C10 1.382(2) . ?
C2 C3 1.341(3) . ?
C4 C5 1.504(3) . ?
C5 C7 1.366(2) . ?
C5 C6 1.367(3) . ?
C6 C7 1.383(3) 3_756 ?
