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_2009832
_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 H9 N O2'
_chemical_formula_sum            'C12 H9 N O2'
_chemical_formula_weight         199.21
_chemical_name_systematic
;
2-Nitrobiphenyl
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.937(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4620(10)
_cell_length_b                   7.5531(4)
_cell_length_c                   7.8964(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      20
_cell_volume                     1028.83(10)
_computing_data_collection       'AFC4 software (Rigaku Corporation, 1974)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN78 (Main et al., 1978)'
_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         'fine focus Philips Cu tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4973
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     9
_refine_ls_R_factor_obs          0.0891
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.004F~o~]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1071
_reflns_number_observed          1510
_reflns_number_total             1789
_reflns_observed_criterion       'F~o~ > 3.0\s(F~o~)'
_cod_data_source_file            as1085.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.004F~o~]'
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) +
0.004F~o~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1028.80(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009832