#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:15:52 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061825.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_7061825
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                 104.937(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5537(9)
_cell_length_b                   18.802(3)
_cell_length_c                   10.3681(18)
_cell_measurement_reflns_used    4767
_cell_measurement_temperature    450(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.30
_cell_volume                     1234.4(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      450(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0519
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19694
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.304
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_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         0.104
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0606
_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)+(0.0621P)²+0.2477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1825
_reflns_number_total             3067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03717c2.cif
_cod_data_source_block           BIMB-BPDCA_450K
_cod_depositor_comments
'Adding full bibliography for 7061809--7061825.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061825
_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 0.2112(3) 0.32542(9) 0.49570(16) 0.0982(5) Uani 1 1 d D . . . .
N1 N 0.5326(3) 0.24072(9) 0.55961(18) 0.0832(5) Uani 1 1 d . . . . .
C8 C 0.1354(3) 0.33908(11) 0.5960(2) 0.0764(5) Uani 1 1 d . . . . .
O2 O 0.2078(3) 0.31471(11) 0.70499(18) 0.1220(7) Uani 1 1 d . . . . .
N2 N 0.8225(3) 0.18310(8) 0.56482(19) 0.0772(5) Uani 1 1 d . . . . .
C9 C -0.0534(3) 0.38653(10) 0.5650(2) 0.0698(5) Uani 1 1 d . . . . .
C14 C -0.1555(4) 0.40059(15) 0.6616(2) 0.1057(9) Uani 1 1 d . . . . .
H14 H -0.106940 0.380153 0.745575 0.127 Uiso 1 1 calc R U . . .
C13 C -0.3291(4) 0.44458(16) 0.6363(3) 0.1108(9) Uani 1 1 d . . . . .
H13 H -0.395958 0.453177 0.703757 0.133 Uiso 1 1 calc R U . . .
C12 C -0.4062(3) 0.47613(10) 0.5137(2) 0.0714(5) Uani 1 1 d . . . . .
C11 C -0.3042(3) 0.46043(12) 0.4167(2) 0.0836(6) Uani 1 1 d . . . . .
H11 H -0.353945 0.479904 0.331973 0.100 Uiso 1 1 calc R U . . .
C10 C -0.1300(3) 0.41648(12) 0.4422(2) 0.0827(6) Uani 1 1 d . . . . .
H10 H -0.063740 0.407136 0.374780 0.099 Uiso 1 1 calc R U . . .
C1 C 0.6633(3) 0.22122(11) 0.4904(2) 0.0786(6) Uani 1 1 d . . . . .
C2 C 0.6087(4) 0.21331(13) 0.6836(2) 0.0895(7) Uani 1 1 d . . . . .
C3 C 0.7878(4) 0.17787(13) 0.6884(3) 0.0909(7) Uani 1 1 d . . . . .
C4 C 0.9988(4) 0.15367(12) 0.5204(3) 0.0939(7) Uani 1 1 d . . . . .
H4A H 1.129935 0.168795 0.581562 0.113 Uiso 1 1 calc R U . . .
H4B H 0.995329 0.172973 0.433098 0.113 Uiso 1 1 calc R U . . .
C5 C 0.9968(3) 0.07388(10) 0.5122(2) 0.0738(5) Uani 1 1 d . . . . .
C6 C 0.8143(3) 0.03543(12) 0.4755(3) 0.0996(8) Uani 1 1 d . . . . .
H6 H 0.685306 0.058951 0.458506 0.120 Uiso 1 1 calc R U . . .
C7 C 1.1827(3) 0.03774(12) 0.5371(3) 0.0925(7) Uani 1 1 d . . . . .
H7 H 1.309451 0.062571 0.562877 0.111 Uiso 1 1 calc R U . . .
H1 H 0.652(4) 0.2323(12) 0.395(3) 0.108(8) Uiso 1 1 d . . . . .
H2 H 0.540(4) 0.2206(13) 0.755(3) 0.113(8) Uiso 1 1 d . . . . .
H3 H 0.879(4) 0.1534(14) 0.755(3) 0.115(9) Uiso 1 1 d . . . . .
H1A H 0.333(3) 0.2961(13) 0.521(3) 0.159(12) 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 106.41(19) . . ?
O2 C8 O1 122.9(2) . . ?
O2 C8 C9 122.47(19) . . ?
O1 C8 C9 114.58(19) . . ?
C1 N2 C3 106.71(18) . . ?
C1 N2 C4 125.8(2) . . ?
C3 N2 C4 127.44(19) . . ?
C10 C9 C14 118.18(19) . . ?
C10 C9 C8 122.23(18) . . ?
C14 C9 C8 119.6(2) . . ?
C9 C14 C13 121.0(2) . . ?
C12 C13 C14 121.6(2) . . ?
C11 C12 C13 116.82(19) . . ?
C11 C12 C12 121.5(2) . 3_466 ?
C13 C12 C12 121.6(2) . 3_466 ?
C12 C11 C10 121.5(2) . . ?
C9 C10 C11 120.91(19) . . ?
N1 C1 N2 111.0(2) . . ?
C3 C2 N1 109.2(2) . . ?
C2 C3 N2 106.7(2) . . ?
N2 C4 C5 113.63(18) . . ?
C7 C5 C6 117.76(19) . . ?
C7 C5 C4 119.60(19) . . ?
C6 C5 C4 122.59(18) . . ?
C5 C6 C7 121.38(18) . 3_756 ?
C5 C7 C6 120.9(2) . 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 1.289(2) . ?
N1 C1 1.304(3) . ?
N1 C2 1.355(3) . ?
C8 O2 1.198(3) . ?
C8 C9 1.492(3) . ?
N2 C1 1.336(3) . ?
N2 C3 1.361(3) . ?
N2 C4 1.459(2) . ?
C9 C10 1.364(3) . ?
C9 C14 1.365(3) . ?
C14 C13 1.376(3) . ?
C13 C12 1.376(3) . ?
C12 C11 1.375(3) . ?
C12 C12 1.489(4) 3_466 ?
C11 C10 1.379(3) . ?
C2 C3 1.339(3) . ?
C4 C5 1.503(3) . ?
C5 C7 1.360(3) . ?
C5 C6 1.365(3) . ?
C6 C7 1.383(3) 3_756 ?
