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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/7/06/18/7061823.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_7061823
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                 106.490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6119(17)
_cell_length_b                   18.529(5)
_cell_length_c                   10.282(3)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.34
_cell_volume                     1207.9(6)
_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      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_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            18840
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.449
_diffrn_reflns_theta_min         2.340
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_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         0.188
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0504
_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)+(0.0587P)²+0.2784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2276
_reflns_number_total             3015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03717c2.cif
_cod_data_source_block           BIMB-BPDCA_300K
_cod_depositor_comments
'Adding full bibliography for 7061809--7061825.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061823
_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 0.21462(19) 0.32752(7) 0.49515(12) 0.0617(3) Uani 1 1 d D . . . .
N1 N 0.5343(2) 0.24242(7) 0.56017(13) 0.0527(3) Uani 1 1 d . . . . .
C8 C 0.1408(2) 0.33924(8) 0.59728(16) 0.0468(3) Uani 1 1 d . . . . .
O2 O 0.2158(2) 0.31324(8) 0.70844(13) 0.0751(4) Uani 1 1 d . . . . .
N2 N 0.8263(2) 0.18523(6) 0.56897(13) 0.0481(3) Uani 1 1 d . . . . .
C9 C -0.0495(2) 0.38672(8) 0.56619(15) 0.0446(3) Uani 1 1 d . . . . .
C14 C -0.1495(3) 0.39909(12) 0.66430(19) 0.0707(5) Uani 1 1 d . . . . .
H14 H -0.098388 0.377637 0.749076 0.085 Uiso 1 1 calc R U . . .
C13 C -0.3249(3) 0.44296(13) 0.63847(19) 0.0766(6) Uani 1 1 d . . . . .
H13 H -0.390520 0.450438 0.706260 0.092 Uiso 1 1 calc R U . . .
C12 C -0.4055(2) 0.47610(8) 0.51384(15) 0.0460(3) Uani 1 1 d . . . . .
C11 C -0.3055(3) 0.46221(9) 0.41514(17) 0.0523(4) Uani 1 1 d . . . . .
H11 H -0.357519 0.482932 0.329762 0.063 Uiso 1 1 calc R U . . .
C10 C -0.1299(2) 0.41815(9) 0.44089(16) 0.0522(4) Uani 1 1 d . . . . .
H10 H -0.065387 0.409678 0.372865 0.063 Uiso 1 1 calc R U . . .
C1 C 0.6666(3) 0.22421(8) 0.49178(17) 0.0498(4) Uani 1 1 d . . . . .
C2 C 0.6114(3) 0.21325(9) 0.68669(17) 0.0554(4) Uani 1 1 d . . . . .
C3 C 0.7923(3) 0.17775(9) 0.69379(18) 0.0555(4) Uani 1 1 d . . . . .
C4 C 1.0025(3) 0.15615(9) 0.5264(2) 0.0575(4) Uani 1 1 d . . . . .
H4A H 1.133609 0.170782 0.591139 0.069 Uiso 1 1 calc R U . . .
H4B H 0.999543 0.176716 0.439086 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9985(2) 0.07495(8) 0.51495(16) 0.0464(3) Uani 1 1 d . . . . .
C6 C 0.8136(3) 0.03632(9) 0.4776(2) 0.0624(5) Uani 1 1 d . . . . .
H6 H 0.685625 0.060442 0.462195 0.075 Uiso 1 1 calc R U . . .
C7 C 1.1852(2) 0.03794(9) 0.5374(2) 0.0580(4) Uani 1 1 d . . . . .
H7 H 1.312263 0.063011 0.562940 0.070 Uiso 1 1 calc R U . . .
H1 H 0.653(3) 0.2361(9) 0.3989(19) 0.060(5) Uiso 1 1 d . . . . .
H2 H 0.543(3) 0.2197(10) 0.756(2) 0.072(5) Uiso 1 1 d . . . . .
H3 H 0.886(3) 0.1512(11) 0.764(2) 0.080(6) Uiso 1 1 d . . . . .
H1A H 0.335(2) 0.2969(11) 0.520(3) 0.109(8) 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 106.47(13) . . ?
O2 C8 O1 123.48(14) . . ?
O2 C8 C9 122.08(14) . . ?
O1 C8 C9 114.42(13) . . ?
C1 N2 C3 107.32(13) . . ?
C1 N2 C4 125.75(14) . . ?
C3 N2 C4 126.93(14) . . ?
C14 C9 C10 118.60(14) . . ?
C14 C9 C8 119.55(14) . . ?
C10 C9 C8 121.85(13) . . ?
C9 C14 C13 120.73(16) . . ?
C14 C13 C12 121.43(16) . . ?
C11 C12 C13 117.28(14) . . ?
C11 C12 C12 121.29(17) . 3_466 ?
C13 C12 C12 121.43(17) . 3_466 ?
C10 C11 C12 121.31(15) . . ?
C9 C10 C11 120.64(14) . . ?
N1 C1 N2 110.78(15) . . ?
C3 C2 N1 109.24(15) . . ?
C2 C3 N2 106.19(15) . . ?
N2 C4 C5 113.19(13) . . ?
C7 C5 C6 118.23(14) . . ?
C7 C5 C4 119.33(14) . . ?
C6 C5 C4 122.39(13) . . ?
C5 C6 C7 121.07(14) . 3_756 ?
C5 C7 C6 120.70(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 1.2958(18) . ?
N1 C1 1.312(2) . ?
N1 C2 1.367(2) . ?
C8 O2 1.2094(19) . ?
C8 C9 1.494(2) . ?
N2 C1 1.339(2) . ?
N2 C3 1.372(2) . ?
N2 C4 1.4590(18) . ?
C9 C14 1.373(2) . ?
C9 C10 1.376(2) . ?
C14 C13 1.379(2) . ?
C13 C12 1.384(2) . ?
C12 C11 1.383(2) . ?
C12 C12 1.492(3) 3_466 ?
C11 C10 1.382(2) . ?
C2 C3 1.349(2) . ?
C4 C5 1.509(2) . ?
C5 C7 1.373(2) . ?
C5 C6 1.374(2) . ?
C6 C7 1.385(2) 3_756 ?
