<i>p</i>-Nitrobenzaldehyde
King, Jnr, J. A.; Bryant, Jnr, G. L.; Acta Crystallographica Section C 52 (1996) 1691–1693; doi:10.1107/S0108270196001254

data_2005110
_publ_section_title
;
 <i>p</i>-Nitrobenzaldehyde
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1691
_journal_page_last               1693
_journal_paper_doi               10.1107/S0108270196001254
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H5 N O3'
_chemical_formula_sum            'C7 H5 N O3'
_chemical_formula_weight         151.1
_chemical_name_systematic        p-nitrobenzaldehyde
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.35(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.209(2)
_cell_length_b                   5.023(1)
_cell_length_c                   10.457(3)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    160.95
_cell_measurement_theta_max      14.02
_cell_measurement_theta_min      3.915
_cell_volume                     324.71(16)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'Siemens R3m/V software'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  manual
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      160.95
_diffrn_measurement_device       'Siemens R3mV upgrade of Nicolet P3F'
_diffrn_measurement_method       Wycoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  1.16
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            908
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.39
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full-matrix
_refine_ls_number_parameters     103
_refine_ls_number_reflns         763
_refine_ls_R_factor_all          .0619
_refine_ls_R_factor_obs          .0589
_refine_ls_shift/esd_max         0.114
_refine_ls_shift/esd_mean        0.038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0755
_refine_ls_wR_factor_obs         .0755
_reflns_number_observed          763
_reflns_number_total             832
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            cr1179.cif
_cod_data_source_block           paraC7H5NO3
_cod_depositor_comments
;
 Adding the _atom_type_symbol data item to the _atom_type loop.
 The values of the _atom_type_symbol data item were inferred from
 the _atom_site_type_symbol and _atom_site_label data items.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        324.7(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005110