Structure of 2-(4-nitrophenyl)-1-phenylethanone
Preut, H.; Kolev, T.; Bleckmann, P.; Juchnovski, I.; Acta Crystallographica Section C 48 (1992) 1154–1155; doi:10.1107/S010827019200310X

data_2001125
_publ_contact_author
;
       Dr. Hans Preut
       Fachbereich Chemie Universit\"at Dortmund
       Postfach 500500
       Otto-Hahn-Strasse 6
       D-4600 Dortmund 50
       Germany
;
_publ_section_title
;
 Structure of 2-(4-nitrophenyl)-1-phenylethanone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1154
_journal_page_last               1155
_journal_paper_doi               10.1107/S010827019200310X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C14 H11 N O3'
_chemical_formula_sum            'C14 H11 N O3'
_chemical_formula_weight         241.25
_chemical_melting_point          418.5(5)
_chemical_name_systematic
;
2-(4-Nitrophenyl)-1-phenylethanone
;
_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'
_atom_type_scat_source           IntTabIV
_audit_creation_method           '     text program nroff under UNIX'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.55(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.662(4)
_cell_length_b                   10.790(2)
_cell_length_c                   7.749(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      14.35
_cell_measurement_theta_min      7.50
_cell_volume                     1186.6(5)
_computing_cell_refinement       'Nicolet R3m/V software'
_computing_data_collection       'Nicolet R3m/V software, release 4.11'
_computing_data_reduction        'Nicolet R3m/V software'
_computing_publication_material
'PARST (Nardelli, 1983), PLATON (Spek, 1982), MISSYM (Le Page, 1987)'
_computing_structure_refinement  'SHELXTL-Plus, SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1981
_diffrn_reflns_reduction_process
'Lorentz-polarization correction, data averaged'
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.1
_refine_ls_abs_structure_details
;
Centrosymmetric space group
;
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1068
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.027
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0010F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1068
_reflns_number_total             1425
_reflns_observed_criterion       F>_4.0_\s(F)
_cod_data_source_file            al1007.cif
_cod_data_source_block           nic178
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '418-419 K' was changed to '418.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '418-419 K' was changed to '418.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0010F^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^(F)+0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21 / c'
_cod_database_code               2001125