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_4513105
_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         'C10 H8 N4, C6 Br2 F4'
_chemical_formula_sum            'C16 H8 Br2 F4 N4'
_chemical_formula_weight         492.08
_chemical_name_systematic
; 
 (E)-1,2-di(pyridine-4-yl)diazene 1,2,4,5-tetrafluoro-3,6-dibromdobenzene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.679(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.236(6)
_cell_length_b                   5.0195(16)
_cell_length_c                   11.782(4)
_cell_measurement_reflns_used    1094
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.290
_cell_volume                     831.4(5)
_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
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3926
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs;sheldrick,1996
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangularblock
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                1094
_reflns_number_total             1498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00183_si_011.cif
_cod_data_source_block           datam
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4513105