Crystal structure of the magnesium salt of the herbicide 2,4-D: pentaaqua[(2,4-dichlorophenoxy)acetato-κ<i>O</i>]magnesium (2,4-dichlorophenoxy)acetate hemihydrate
Smith, Graham; Acta Crystallographica Section E 70 (2014) 161–163; doi:10.1107/S1600536814019357

data_2239958
_publ_section_title
;
 Crystal structure of the magnesium salt of the herbicide 2,4-D:
 pentaaqua[(2,4-dichlorophenoxy)acetato-\k<i>O</i>]magnesium
 (2,4-dichlorophenoxy)acetate hemihydrate
;
_journal_coeditor_code           WM5045
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              161
_journal_page_last               163
_journal_paper_doi               10.1107/S1600536814019357
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Mg (C8 H5 Cl2 O3) (H2 O)5] (C8 H5 Cl2 O3), 0.5H2 O'
_chemical_formula_moiety         'C8 H15 Cl2 Mg O8, C8 H5 Cl2 O3, 0.5(H2 O)'
_chemical_formula_sum            'C16 H21 Cl4 Mg O11.5'
_chemical_formula_weight         563.44
_chemical_name_common
'magnesium bis[(2,4-dichlorophenoxy)acetate] 0.5hydrate'
_chemical_name_systematic
;
Pentaaqua[(2,4-dichlorophenoxy)acetato-\k<i>O</i>]magnesium
(2,4-dichlorophenoxy)acetate hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.266(6)
_cell_angle_beta                 94.341(6)
_cell_angle_gamma                94.250(6)
_cell_formula_units_Z            2
_cell_length_a                   7.3551(6)
_cell_length_b                   7.6579(5)
_cell_length_c                   20.7878(14)
_cell_measurement_reflns_used    1889
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      3.53
_cell_volume                     1163.84(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7636
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.6822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                3458
_reflns_number_total             4575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5045sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2239958.cif.'
_cod_original_cell_volume        1163.84(14)
_cod_database_code               2239958
_cod_database_fobs_code          2239958