#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:15:52 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061824.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_7061824
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                 107.716(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6622(7)
_cell_length_b                   18.301(2)
_cell_length_c                   10.1785(12)
_cell_measurement_reflns_used    8861
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.38
_cell_volume                     1182.2(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      150(2)
_diffrn_measured_fraction_theta_full 0.993
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.993
_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            18342
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_min         2.377
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_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         0.277
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0433
_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)+(0.0499P)²+0.4924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2562
_reflns_number_total             2941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03717c2.cif
_cod_data_source_block           BIMB-BPDCA_150K
_cod_depositor_comments
'Adding full bibliography for 7061809--7061825.cif.'
_cod_original_cell_volume        1182.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061824
_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   0.967
_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 0.21772(15) 0.32957(5) 0.49441(9) 0.0329(2) Uani 1 1 d D . . . .
O2 O 0.22221(15) 0.31205(6) 0.71126(10) 0.0387(3) Uani 1 1 d . . . . .
N2 N 0.82868(16) 0.18706(5) 0.57163(11) 0.0252(2) Uani 1 1 d . . . . .
N1 N 0.53496(17) 0.24410(6) 0.55987(11) 0.0288(2) Uani 1 1 d . . . . .
C5 C 0.99977(19) 0.07603(6) 0.51675(12) 0.0244(2) Uani 1 1 d . . . . .
C1 C 0.6683(2) 0.22708(7) 0.49221(13) 0.0273(3) Uani 1 1 d . . . . .
C9 C -0.04624(18) 0.38694(6) 0.56642(12) 0.0243(2) Uani 1 1 d . . . . .
C12 C -0.40535(18) 0.47616(7) 0.51383(12) 0.0262(3) Uani 1 1 d . . . . .
C10 C -0.1304(2) 0.41974(7) 0.43914(13) 0.0280(3) Uani 1 1 d . . . . .
H10 H -0.066250 0.412042 0.368710 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7945(2) 0.17766(7) 0.69724(13) 0.0284(3) Uani 1 1 d . . . . .
C11 C -0.3072(2) 0.46371(7) 0.41341(13) 0.0278(3) Uani 1 1 d . . . . .
H11 H -0.362656 0.485812 0.325319 0.033 Uiso 1 1 calc R U . . .
C7 C 1.1869(2) 0.03836(7) 0.53789(15) 0.0317(3) Uani 1 1 d . . . . .
H7 H 1.316577 0.064263 0.564041 0.038 Uiso 1 1 calc R U . . .
C8 C 0.14543(18) 0.33950(6) 0.59783(12) 0.0242(2) Uani 1 1 d . . . . .
C6 C 0.8129(2) 0.03695(7) 0.47872(16) 0.0343(3) Uani 1 1 d . . . . .
H6 H 0.682961 0.061983 0.463801 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6129(2) 0.21331(7) 0.68866(13) 0.0291(3) Uani 1 1 d . . . . .
C4 C 1.0048(2) 0.15825(7) 0.53052(14) 0.0295(3) Uani 1 1 d . . . . .
H4A H 1.138520 0.172891 0.599805 0.035 Uiso 1 1 calc R U . . .
H4B H 1.002155 0.180218 0.441123 0.035 Uiso 1 1 calc R U . . .
C14 C -0.1439(2) 0.39807(10) 0.66659(15) 0.0465(4) Uani 1 1 d . . . . .
H14 H -0.089008 0.375377 0.754169 0.056 Uiso 1 1 calc R U . . .
C13 C -0.3205(3) 0.44183(11) 0.64075(16) 0.0531(5) Uani 1 1 d . . . . .
H13 H -0.385515 0.448646 0.710994 0.064 Uiso 1 1 calc R U . . .
H1 H 0.656(2) 0.2395(8) 0.3979(17) 0.035(4) Uiso 1 1 d . . . . .
H2 H 0.541(3) 0.2194(9) 0.7552(17) 0.037(4) Uiso 1 1 d . . . . .
H3 H 0.889(3) 0.1499(9) 0.7688(17) 0.041(4) Uiso 1 1 d . . . . .
H1A H 0.338(2) 0.2987(10) 0.519(2) 0.079(7) 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 N2 C3 107.53(10) . . ?
C1 N2 C4 125.87(11) . . ?
C3 N2 C4 126.60(11) . . ?
C1 N1 C2 106.40(10) . . ?
C7 C5 C6 118.50(11) . . ?
C7 C5 C4 119.24(11) . . ?
C6 C5 C4 122.22(10) . . ?
N1 C1 N2 110.72(11) . . ?
C14 C9 C10 118.69(11) . . ?
C14 C9 C8 119.41(11) . . ?
C10 C9 C8 121.90(11) . . ?
C11 C12 C13 117.37(11) . . ?
C11 C12 C12 121.21(14) . 3_466 ?
C13 C12 C12 121.42(14) . 3_466 ?
C9 C10 C11 120.57(11) . . ?
C2 C3 N2 106.09(11) . . ?
C10 C11 C12 121.33(11) . . ?
C5 C7 C6 120.68(12) . 3_756 ?
O2 C8 O1 123.94(11) . . ?
O2 C8 C9 121.75(11) . . ?
O1 C8 C9 114.30(10) . . ?
C5 C6 C7 120.82(11) . 3_756 ?
C3 C2 N1 109.26(11) . . ?
N2 C4 C5 112.91(10) . . ?
C13 C14 C9 120.69(13) . . ?
C14 C13 C12 121.34(13) . . ?
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 1.2967(14) . ?
O2 C8 1.2197(15) . ?
N2 C1 1.3437(16) . ?
N2 C3 1.3759(16) . ?
N2 C4 1.4592(15) . ?
N1 C1 1.3166(16) . ?
N1 C2 1.3752(16) . ?
C5 C7 1.3827(16) . ?
C5 C6 1.3847(18) . ?
C5 C4 1.5106(16) . ?
C9 C14 1.3814(18) . ?
C9 C10 1.3823(17) . ?
C9 C8 1.4961(16) . ?
C12 C11 1.3893(16) . ?
C12 C13 1.3923(19) . ?
C12 C12 1.488(2) 3_466 ?
C10 C11 1.3846(16) . ?
C3 C2 1.3537(18) . ?
C7 C6 1.3885(18) 3_756 ?
C14 C13 1.3808(19) . ?
