Tetramethylammonium 2,5-dinitrophenolate monohydrate
Genivaldo Julio Perpétuo; Jan Janczak; Acta Crystallographica Section C 61 (2005) o165–o167; doi:10.1107/S0108270105001253

data_2014758
_publ_section_title
;
 Tetramethylammonium 2,5-dinitrophenolate monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o165
_journal_page_last               o167
_journal_paper_doi               10.1107/S0108270105001253
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C4 H12 N +, C6 H3 N2 O5 -, H2 O'
_chemical_formula_moiety         'C4 H12 N +, C6 H3 N2 O5 -, H2 O'
_chemical_formula_sum            'C10 H17 N3 O6'
_chemical_formula_weight         275.27
_chemical_name_systematic
;
Tetramethylammonium 2,5-dinitrophenolate monohydrate
;
_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
_cell_angle_alpha                106.38(2)
_cell_angle_beta                 104.80(2)
_cell_angle_gamma                102.23(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8080(10)
_cell_length_b                   9.995(2)
_cell_length_c                   11.421(2)
_cell_measurement_reflns_used    1225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.19
_cell_volume                     686.3(3)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 2001)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       '\w scans'
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8043
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(face-indexed; SHELXTL; Sheldrick, 1990)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      1.33
_exptl_crystal_density_method
;
floatation in the mixture of chloroform/1,2-dichloropropane
;
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.119
_refine_ls_extinction_coef       0.037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0192P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2196
_reflns_number_total             3291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1165.cif
_cod_data_source_block           I
_cod_database_code               2014758
_cod_database_fobs_code          2014758