3-Fluorosalicylaldoxime
Peter A. Wood; Ross S. Forgan; Simon Parsons; Elna Pidcock; Peter A. Tasker; Acta Crystallographica Section E 63 (2007) o3132–o3132; doi:10.1107/S1600536807020776

data_2214371
_publ_section_title
;
 3-Fluorosalicylaldoxime
;
_journal_coeditor_code           PK2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3132
_journal_page_last               o3132
_journal_paper_doi               10.1107/S1600536807020776
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H6 F1 N1 O2'
_chemical_formula_moiety         'C7 H6 F1 N1 O2'
_chemical_formula_sum            'C7 H6 F N O2'
_chemical_formula_weight         155.13
_chemical_name_systematic        3-fluorosalicylaldoxime
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0497(3)
_cell_length_b                   10.5161(4)
_cell_length_c                   9.1022(4)
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     674.79(5)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5425
_diffrn_reflns_theta_full        28.212
_diffrn_reflns_theta_max         30.335
_diffrn_reflns_theta_min         2.960
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_ref   0.9955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         981
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.05P)^2^], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0952
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                840
_reflns_number_total             981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2020.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C7 H6 F1 N1 O2'
_cod_database_code               2214371
_cod_database_fobs_code          2214371