Crystallographic and spectroscopic characterization of 3-chloro-5-fluorosalicylaldehyde
Triggs, Christopher T.; Tanski, Joseph M.; Acta Crystallographica Section E 76 (2020) 1810–1812; doi:10.1107/S2056989020014425

data_2243659
_publ_section_title
;
 Crystallographic and spectroscopic characterization of
 3-chloro-5-fluorosalicylaldehyde
;
_journal_coeditor_code           PK2651
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1810
_journal_page_last               1812
_journal_paper_doi               10.1107/S2056989020014425
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C7 H4 Cl F O2'
_chemical_formula_moiety         'C7 H4 Cl F O2'
_chemical_formula_sum            'C7 H4 Cl F O2'
_chemical_formula_weight         174.55
_chemical_name_common
;
CT2491C;
3-chloro-5-fluorosalicylaldehyde
;
_chemical_name_systematic
;
3-Chloro-5-fluoro-2-hydroxybenzaldehyde
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2730(13)
_cell_length_b                   12.7102(12)
_cell_length_c                   3.7154(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.5406
_cell_measurement_theta_min      2.8543
_cell_volume                     674.02(10)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009), and Mercury
(Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            16131
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.189
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 837 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0394P)^2^+0.1224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1985
_reflns_number_total             2052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2651sup1.cif
_cod_data_source_block           I
_cod_database_code               2243659
_cod_database_fobs_code          2243659
_shelx_hkl_checksum              57943
_shelx_res_checksum              12948