Energetic multi-component molecular solids of tetrafluoroterephthalic acid with some aza compounds by strong hydrogen bonds and weak intermolecular interactions of C‒H⋯F and C‒H⋯O
Wang, Lei; Hu, Yanjing; Wang, Wenqiang; Liu, Faqian; Huang, Keke; CrystEngComm 16 (2014) 4142–; doi:10.1039/c4ce00133h

data_7215736
_publ_section_title
;
 Energetic multi-component molecular solids of tetrafluoroterephthalic
 acid with some aza compounds by strong hydrogen bonds and weak
 intermolecular interactions of C--H&#x22EF;F and C--H&#x22EF;O
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4142
_journal_paper_doi               10.1039/c4ce00133h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C48 H30 F12 N6 O12'
_chemical_formula_sum            'C48 H30 F12 N6 O12'
_chemical_formula_weight         1110.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.1980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.889(2)
_cell_length_b                   9.7001(8)
_cell_length_c                   19.7288(16)
_cell_measurement_temperature    293(2)
_cell_volume                     4284.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13375
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.0001
_exptl_absorpt_correction_T_min  0.0001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0626
_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^)+(0.1112P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                2698
_reflns_number_total             5219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00133h2.cif
_cod_data_source_block           compound5
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215736