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_7209820
_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 F5 N'
_chemical_formula_sum            'C5 F5 N'
_chemical_formula_weight         169.06
_chemical_melting_point          231
_chemical_name_common            'Pyridine, 2,3,4,5,6-pentafluoro-'
_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_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             '19-Oct-10 T10:19:01-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 116.979(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8764(7)
_cell_length_b                   10.2849(10)
_cell_length_c                   11.1336(15)
_cell_measurement_temperature    100(2)
_cell_volume                     1109.9(2)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            120270
_diffrn_reflns_theta_full        50.0
_diffrn_reflns_theta_max         50.0
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9312
_exptl_absorpt_correction_T_min  0.8889
_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    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'capillary like'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.944
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         5782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.0295
_refine_ls_R_Fsqd_factor         0.0240
_refine_ls_shift/su_max          0
_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         0.0326
_reflns_number_gt                6265
_reflns_number_total             11508
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            c3ce40332g.txt
_cod_data_source_block           PFP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209820