Ammonium hydrogen bis[(3-chloro-2-methylphenoxy)acetate]
Smith, Graham; IUCrData 2 (2017) x171223–; doi:10.1107/S2414314617012238

data_1546921
_publ_section_title
;
 Ammonium hydrogen bis[(3-chloro-2-methylphenoxy)acetate]
;
_journal_coeditor_code           BH4026
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x171223
_journal_paper_doi               10.1107/S2414314617012238
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'N H4 +, C18 H17 Cl2 O6 -'
_chemical_formula_moiety         'H4 N +, C18 H17 Cl2 O6 -'
_chemical_formula_sum            'C18 H21 Cl2 N O6'
_chemical_formula_weight         418.26
_chemical_name_systematic
;
Ammonium hydrogen bis[(3-chloro-2-methylphenoxy)acetate]
;
_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                100.880(9)
_cell_angle_beta                 92.184(8)
_cell_angle_gamma                103.053(9)
_cell_formula_units_Z            1
_cell_length_a                   4.7434(5)
_cell_length_b                   6.8568(8)
_cell_length_c                   15.0374(15)
_cell_measurement_reflns_used    818
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      3.65
_cell_volume                     466.21(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2774
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.3125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                1444
_reflns_number_total             1834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh4026sup1.cif
_cod_data_source_block           I
_cod_database_code               1546921
_cod_database_fobs_code 1546921