#------------------------------------------------------------------------------
#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/31/4513102.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_4513102
loop_
_publ_author_name
'Ravat, Prince'
'SeethaLekshmi, Sunil'
'Biswas, Sharmita Nandy'
'Nandy, Purnendu'
'Varughese, Sunil'
_publ_section_title
;
 Equivalence of Ethylene and Azo-Bridges in the Modular Design of
 Molecular Complexes: Role of Weak Interactions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2389
_journal_paper_doi               10.1021/acs.cgd.5b00183
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C10 H8 N4, 2(I2)'
_chemical_formula_sum            'C10 H8 I4 N4'
_chemical_formula_weight         691.80
_chemical_name_systematic
; 
 (E)-1,2-di(pyridine-4-yl)diazene Iodine 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.435(5)
_cell_angle_beta                 82.250(6)
_cell_angle_gamma                79.808(6)
_cell_formula_units_Z            1
_cell_length_a                   6.589(3)
_cell_length_b                   7.514(3)
_cell_length_c                   9.181(4)
_cell_measurement_temperature    100(2)
_cell_volume                     409.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD-Area detector'
_diffrn_measurement_method       SMART
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3896
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    7.609
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+0.2827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                1352
_reflns_number_total             1468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00183_si_008.cif
_cod_data_source_block           datam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -1.0820(8) 1.3059(8) 0.4798(7) 0.0575(14) Uani 1 1 d . A 1
H1 H -1.1930 1.3461 0.5423 0.069 Uiso 1 1 calc R A 1
C2 C -0.9047(9) 1.1986(9) 0.5517(7) 0.0587(14) Uani 1 1 d . A 1
H2A H -0.8926 1.1654 0.6618 0.070 Uiso 1 1 calc R A 1
C3 C -0.7445(7) 1.1408(7) 0.4588(6) 0.0457(12) Uani 1 1 d . A 1
C4 C -0.7669(8) 1.1906(8) 0.2986(7) 0.0508(12) Uani 1 1 d . A 1
H4 H -0.6602 1.1509 0.2329 0.061 Uiso 1 1 calc R A 1
C5 C -0.9489(8) 1.2991(8) 0.2386(7) 0.0536(13) Uani 1 1 d . A 1
H5 H -0.9650 1.3362 0.1285 0.064 Uiso 1 1 calc R A 1
N1 N -1.1033(7) 1.3549(7) 0.3260(6) 0.0515(11) Uani 1 1 d . A 1
N2 N -0.5628(8) 1.0346(7) 0.5388(6) 0.0582(12) Uani 1 1 d . . 1
I1 I -1.41074(5) 1.57668(5) 0.19848(4) 0.05052(17) Uani 1 1 d . B 2
I2 I -1.75311(6) 1.82708(6) 0.05437(5) 0.06299(18) Uani 1 1 d . B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.042(3) 0.054(3) 0.066(4) -0.016(3) -0.009(2) 0.006(2)
C2 0.050(3) 0.070(4) 0.049(3) -0.017(3) -0.013(2) 0.003(3)
C3 0.031(2) 0.046(3) 0.052(3) -0.012(2) -0.009(2) 0.0027(19)
C4 0.039(3) 0.054(3) 0.053(3) -0.014(2) -0.010(2) 0.001(2)
C5 0.047(3) 0.055(3) 0.052(3) -0.014(2) -0.011(2) 0.001(2)
N1 0.040(2) 0.042(2) 0.064(3) -0.011(2) -0.013(2) 0.0006(17)
N2 0.045(3) 0.066(3) 0.054(3) -0.017(2) -0.018(2) 0.011(2)
I1 0.0385(2) 0.0477(2) 0.0573(3) -0.01315(18) -0.00899(16) 0.00133(15)
I2 0.0477(3) 0.0661(3) 0.0682(3) -0.0234(2) -0.01928(19) 0.01550(18)
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'
I I -0.4742 1.8119 '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
N1 C1 C2 122.3(5) .
C1 C2 C3 118.1(5) .
C4 C3 C2 119.7(5) .
C4 C3 N2 124.8(5) .
C2 C3 N2 115.5(5) .
C5 C4 C3 117.5(5) .
N1 C5 C4 123.4(5) .
C5 N1 C1 119.0(5) .
N2 N2 C3 113.9(6) 2_476
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(8) .
C1 C2 1.378(8) .
C2 C3 1.387(8) .
C3 C4 1.387(8) .
C3 N2 1.428(6) .
C4 C5 1.371(8) .
C5 N1 1.324(7) .
N2 N2 1.203(10) 2_476
I1 I2 2.7733(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139148020
