3-Nitrobenzaldehyde
Engwerda, Antonius H.J.; Brugman, Sander J.T.; Tinnemans, Paul; Vlieg, Elias; IUCrData 3 (2018) x180092–; doi:10.1107/S2414314618000925

data_1548728
_publ_section_title
;
 3-Nitrobenzaldehyde
;
_journal_coeditor_code           HB4202
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180092
_journal_paper_doi               10.1107/S2414314618000925
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C7 H5 N O3'
_chemical_formula_moiety         'C7 H5 N O3'
_chemical_formula_sum            'C7 H5 N O3'
_chemical_formula_weight         151.12
_chemical_melting_point          327
_chemical_name_common
;
meta-nitrobenzaldehyde
m-nitrobenzaldehyde
;
_chemical_name_systematic        3-Nitrobenzaldehyde
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.8144(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7363(2)
_cell_length_b                   7.0071(3)
_cell_length_c                   12.5877(6)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.3
_cell_measurement_theta_min      2.9
_cell_volume                     328.39(3)
_computing_cell_refinement
;
<i>PEAKREF</i> (Schreurs, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and <i>ShelXLe</i> (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Quest APEX3'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18662
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.260
_diffrn_reflns_theta_min         3.248
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.7127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       needle
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1595 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   -0.02(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3735
_reflns_number_total             4005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4202sup1.cif
_cod_data_source_block           I
_cod_database_code               1548728
_cod_database_fobs_code          1548728
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              28516
_shelx_res_checksum              79790