Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine
Thomas, Lynne H.; Craig, Gavin A.; Gutmann, Matthias J.; Parkin, Andrew; Shankland, Kenneth; Wilson, Chick C.; CrystEngComm 13 (2011) 3349–; doi:10.1039/c1ce05139c

data_7205991
_publ_section_title
;
 Conformational polymorphism of the molecular complex of
 3-fluorobenzoic acid with 4-acetylpyridine
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3349
_journal_paper_doi               10.1039/c1ce05139c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C14 H12 F N O3'
_chemical_formula_weight         261.25
_chemical_name_systematic
;
3-fluorobenzoic acid 4-acetylpyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.670(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9892(15)
_cell_length_b                   6.9703(14)
_cell_length_c                   21.947(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1216.2(4)
_computing_cell_refinement       'SXD2001 (Gutmann, 2001)'
_computing_data_collection       'SXD2001 (Gutmann, 2001)'
_computing_data_reduction        'SXD2001 (Gutmann, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'SXD time-of-flight LAUE diffraction'
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7-6.9
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7921
_diffrn_reflns_theta_full        83.3
_diffrn_reflns_theta_max         83.3
_diffrn_reflns_theta_min         10.26
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SXD2001 (Gutmann, 2001)'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             322
_exptl_crystal_size_max          6
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          1
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       0.00471(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                7921
_reflns_number_total             7921
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ce05139c.txt
_cod_data_source_block           neutron_formII
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7205991