3-Nitrobenzonitrile
Virant, Miha; Siljanovska, Ana; Cerkovnik, Janez; Lozinšek, Matic; IUCrData 8 (2023) x230814–; doi:10.1107/S2414314623008143

data_1569932
_publ_section_title
;
 3-Nitrobenzonitrile
;
_journal_coeditor_code           HB4451
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230814
_journal_paper_doi               10.1107/S2414314623008143
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C7 H4 N2 O2'
_chemical_formula_moiety         'C7 H4 N2 O2'
_chemical_formula_sum            'C7 H4 N2 O2'
_chemical_formula_weight         148.12
_chemical_name_systematic
;
3-Nitrobenzonitrile
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1579(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.73339(4)
_cell_length_b                   6.97307(5)
_cell_length_c                   12.87327(9)
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      75.7160
_cell_measurement_theta_min      3.4510
_cell_volume                     332.520(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Dolomanov <i>et al.</i>,  2009)
;
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10190
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.926
_diffrn_reflns_theta_min         3.460
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       needle
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.171
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 611 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(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0472P)^2^+0.0377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1353
_reflns_number_total             1360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4451.cif
_cod_data_source_block           I
_cod_database_code               1569932
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              17012
_shelx_res_checksum              30690