Equivalence of Ethylene and Azo-Bridges in the Modular Design of Molecular Complexes: Role of Weak Interactions
Ravat, Prince; SeethaLekshmi, Sunil; Biswas, Sharmita Nandy; Nandy, Purnendu; Varughese, Sunil; Crystal Growth & Design 15 (2015) 2389–; doi:10.1021/acs.cgd.5b00183

data_4513110
_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 &amp; Design'
_journal_page_first              2389
_journal_paper_doi               10.1021/acs.cgd.5b00183
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C12 H10 N2, C6 F12 I2'
_chemical_formula_sum            'C18 H10 F12 I2 N2'
_chemical_formula_weight         736.08
_chemical_name_systematic
; 
 (E)-1,2-di(pyridine-4-yl)diazene 1,6-diiodoperfluorohexane  
;
_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                92.264(3)
_cell_angle_beta                 94.826(3)
_cell_angle_gamma                90.157(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3105(10)
_cell_length_b                   8.8507(17)
_cell_length_c                   11.980(2)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.220
_cell_volume                     560.64(18)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3988
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs;sheldrick,1996
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' Rectangular block'
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.3834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                1931
_reflns_number_total             2010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00183_si_013.cif
_cod_data_source_block           12psrm
_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_cell_volume        560.63(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513110