1:1 Molecular Complex of 2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic Acid and 4-(<i>N</i>,<i>N</i>-Dimethylamino)-<i>trans</i>-cinnamic Acid
Goud, B. S.; Reddy, P. K.; Panneerselvam, K.; Desiraju, G. R.; Acta Crystallographica Section C 51 (1995) 683–685; doi:10.1107/S0108270194007894

data_2003350
_publ_section_title
;
 1:1 Molecular Complex of 2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic
 Acid and 4-(<i>N</i>,<i>N</i>-Dimethylamino)-<i>trans</i>-cinnamic
 Acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              683
_journal_page_last               685
_journal_paper_doi               10.1107/S0108270194007894
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H16 F5 N O4'
_chemical_formula_weight         429.34
_chemical_melting_point          235
_chemical_name_common
; 1:1 molecular complex of 2,3,4,5,6-pentafluoro-trans-cinnamic acid and
  4-(N,N-dimethylamino)-trans-cinnamic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.68(2)
_cell_angle_beta                 90.38(2)
_cell_angle_gamma                95.93(2)
_cell_formula_units_Z            2
_cell_length_a                   7.383(1)
_cell_length_b                   11.045(2)
_cell_length_c                   11.253(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     911.7(3)
_computing_cell_refinement       'Syntex R3 diffractometer'
_computing_data_collection       'Syntex R3 diffractometer'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex R3 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3195
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.142
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.909
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         0.038
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0597P)^2^]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0919
_refine_ls_wR_factor_obs         0.0875
_reflns_number_observed          2216
_reflns_number_total             3195
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            hr1028.cif
_cod_data_source_block           fluoro
_cod_database_code               2003350