4,4'-Dinitro-2,2'-bipyridine
Pilkington, Melanie; Capelli, Silvia; Hauser, Jürg; Hoffmann, Christina; Bürgi, Hans-Beat; Acta Crystallographica Section C 53 (1997) 1719–1721; doi:10.1107/S0108270197006586

data_2006698
_publ_section_title
;
 4,4'-Dinitro-2,2'-bipyridine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1719
_journal_page_last               1721
_journal_paper_doi               10.1107/S0108270197006586
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C10 H6 N4 O4'
_chemical_formula_sum            'C10 H6 N4 O4'
_chemical_formula_weight         246.19
_chemical_name_systematic
;
 4,4'-dinitro-2,2'-bipyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.607(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8295(7)
_cell_length_b                   5.5407(7)
_cell_length_c                   16.345(2)
_cell_measurement_reflns_used    1497
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.5
_cell_volume                     526.23(11)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method
;\w scans, 1271 frames, 0.30\%, 10 s, detector distance
5.5 cm, detector angle 23.0\%
;
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2446
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow--orange'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.130
_refine_ls_extinction_coef       0.040(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
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_refine_ls_goodness_of_fit_obs   2.841
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.690
_refine_ls_restrained_S_obs      2.841
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_obs          .0359
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0888
_refine_ls_wR_factor_obs         .0852
_reflns_number_observed          821
_reflns_number_total             975
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            ka1243.cif
_cod_data_source_block           lido
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(Fo^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        526.24(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006698