Crystal structure of fluroxypyr
Park, Hyunjin; Choi, Myong Yong; Kwon, Eunjin; Kim, Tae Ho; Acta Crystallographica Section E 72 (2016) 1836–1838; doi:10.1107/S2056989016018533

data_2241960
_publ_section_title
;
 Crystal structure of fluroxypyr
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1836
_journal_page_last               1838
_journal_paper_doi               10.1107/S2056989016018533
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C7 H5 Cl2 F N2 O3'
_chemical_formula_moiety         'C7 H5 Cl2 F N2 O3'
_chemical_formula_sum            'C7 H5 Cl2 F N2 O3'
_chemical_formula_weight         255.03
_chemical_name_common            fluroxypyr
_chemical_name_systematic
;
2-[(4-Amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.927(6)
_cell_angle_beta                 80.354(6)
_cell_angle_gamma                72.587(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1116(9)
_cell_length_b                   7.6131(9)
_cell_length_c                   8.9414(11)
_cell_measurement_reflns_used    6070
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.80
_cell_volume                     455.38(10)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8052
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0371P)^2^+0.2062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                1972
_reflns_number_total             2092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5515sup1.cif
_cod_data_source_block           I
_cod_database_code               2241960
_cod_database_fobs_code          2241960
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              93716
_shelx_res_checksum              76117