4,4'-Bipyridyl at 203K
Boag, Neil M.; Coward, Kathleen M.; Jones, Anthony C; Pemble, Martyn E.; Thompson, J. Robin; Acta Crystallographica Section C 55 (1999) 672–674; doi:10.1107/S0108270198016333

data_2008322
_publ_section_title
;
 4,4'-Bipyridyl at 203K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              672
_journal_page_last               674
_journal_paper_doi               10.1107/S0108270198016333
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C10 H8 N2'
_chemical_formula_sum            'C20 H16 N4'
_chemical_formula_weight         156.19
_chemical_name_common            4,4'--Bipyridyl
_chemical_name_systematic        4,4'--Bipyridinyl
_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           'form.cif (version 2.0)'
_cell_angle_alpha                85.520(10)
_cell_angle_beta                 85.42(2)
_cell_angle_gamma                78.570(10)
_cell_formula_units_Z            4
_cell_length_a                   8.778(2)
_cell_length_b                   8.7810(10)
_cell_length_c                   10.998(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      14.863
_cell_measurement_theta_min      4.746
_cell_volume                     826.6(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS  (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1995)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'profile fitting of \q/2\q scans'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3910
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             328
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0551P)^2^+0.2120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1341
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2031
_reflns_number_total             3170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1287.cif
_cod_data_source_block           kath01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008322
_cod_database_fobs_code          2008322