Charge density studies on 2,3,5,6-tetrafluoro- and pentafluoropyridine
Stammler, Hans-Georg; Vishnevskiy, Yury V.; Sicking, Constantin; Mitzel, Norbert W.; CrystEngComm 15 (2013) 3536–; doi:10.1039/c3ce40332g

data_7209819
_publ_section_title
;
 Charge density studies on 2,3,5,6-tetrafluoro- and pentafluoropyridine
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3536
_journal_paper_doi               10.1039/c3ce40332g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C5 H F4 N'
_chemical_formula_sum            'C5 H F4 N'
_chemical_formula_weight         151.07
_chemical_name_common            2,3,5,6-tetrafluoropyridine
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           'Volkov et al, (2006)'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '24-Oct-10 T17:22:57-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.6796(2)
_cell_length_b                   7.6493(3)
_cell_length_c                   10.2128(5)
_cell_measurement_reflns_used    11558
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3
_cell_volume                     521.82(4)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35952
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.93756
_exptl_absorpt_correction_T_min  0.92717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'capillary like'
_exptl_crystal_F_000             296
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.027(2)
_refine_ls_extinction_expression
;
Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   2.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0202
_refine_ls_R_Fsqd_factor         0.0184
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Standard weighting scheme was used:
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0221
_reflns_number_gt                1807
_reflns_number_total             2841
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            c3ce40332g.txt
_cod_data_source_block           TFP
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7209819