Structure of 2-[(4-methylphenylimino)methyl]-1-nitrobenzene
Yeap, G.-Y.; Fun, H.-K.; Teo, S.-B.; Teoh, S.-G.; Acta Crystallographica Section C 48 (1992) 1898–1900; doi:10.1107/S0108270192005997

data_2000573
_publ_section_title
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 Structure of 2-[(4-methylphenylimino)methyl]-1-nitrobenzene
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1898
_journal_page_last               1900
_journal_paper_doi               10.1107/S0108270192005997
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H12 N2 O2'
_chemical_formula_weight         240.26
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90
_cell_angle_beta                 104.010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.362(2)
_cell_length_b                   9.9620(10)
_cell_length_c                   22.113(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     2428.5(6)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2730
_diffrn_reflns_theta_max         52.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      1.309
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.171
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1840
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.0743/[\s^2^(F)+0.000531F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0610
_reflns_number_observed          1840
_reflns_number_total             2461
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            li1007.cif
_cod_data_source_block           li1007a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '3.0743/[\s^2^(F)+0.000531F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
3.0743/[\s^2^(F)+0.000531F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2428.5(7)
_cod_database_code               2000573