(<i>RS</i>)-Dimethylammonium 2-<i>sec</i>-butyl-4,6-dinitrophenolate
Görbitz, Carl Henrik; Acta Crystallographica Section E 65 (2009) o2630–; doi:10.1107/S1600536809038677

data_2223969
_publ_section_title
;
 (<i>RS</i>)-Dimethylammonium 2-<i>sec</i>-butyl-4,6-dinitrophenolate
;
_journal_coeditor_code           PK2194
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2630
_journal_paper_doi               10.1107/S1600536809038677
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C2 H8 N +, C10 H11 N2 O5 -'
_chemical_formula_moiety         'C2 H8 N +, C10 H11 N2 O5 -'
_chemical_formula_sum            'C12 H19 N3 O5'
_chemical_formula_weight         285.30
_chemical_name_common            Dinoseb
_chemical_name_systematic
;
(<i>RS</i>)-Dimethylammonium 2-<i>sec</i>-butyl-4,6-dinitrophenolate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.555(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.804(4)
_cell_length_b                   9.1446(17)
_cell_length_c                   19.223(4)
_cell_measurement_reflns_used    4501
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.19
_cell_volume                     2859.1(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10444
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.2758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2382
_reflns_number_total             2909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2194.cif
_cod_data_source_block           I
_cod_original_cell_volume        2859.2(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223969
_cod_database_fobs_code          2223969