2-Nitrobiphenyl and 2,2'-dinitrobiphenyl
Sekine, Akiko; Ohashi, Yuji; Yoshimura, Kimihiko; Yagi, Mikio; Higuchi, Jiro; Acta Crystallographica Section C 50 (1994) 1101–1104; doi:10.1107/S0108270194001009

data_2009833
_publ_section_title
;
 2-Nitrobiphenyl and 2,2'-dinitrobiphenyl
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1101
_journal_page_last               1104
_journal_paper_doi               10.1107/S0108270194001009
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H8 N2 O4'
_chemical_formula_sum            'C12 H8 N2 O4'
_chemical_formula_weight         244.206
_chemical_name_systematic
;
 2,2'-Dinitrobiphenyl
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.067(3)
_cell_length_b                   8.271(2)
_cell_length_c                   10.634(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      14.99000
_cell_measurement_theta_min      14.38000
_cell_volume                     1121.0(4)
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1989)'
_diffrn_ambient_temperature      296.15
_diffrn_measurement_device       'Rigaku AFC-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating Mo anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1445
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10404
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.76
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     86
_refine_ls_number_reflns         952
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.03
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          952
_reflns_number_total             1384
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            as1085.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1121.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009833