NEt~4~OH·5H~2~O containing hydroxide–water layers
Wiebcke, Michael; Felsche, Jürgen; Acta Crystallographica Section C 56 (2000) 1050–1052; doi:10.1107/S0108270100007976

data_2011234
_publ_section_title
;
 NEt~4~OH&#x00B7;5H~2~O containing hydroxide--water layers
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1050
_journal_page_last               1052
_journal_paper_doi               10.1107/S0108270100007976
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C8 H20 N + , O H - , 5H2 O'
_chemical_formula_sum            'C8 H31 N O6'
_chemical_formula_weight         237.34
_chemical_name_common
;
tetraethylammonium hydroxide pentahydrate
;
_chemical_name_systematic
;
tetraethylammonium hydroxide-water (1/5)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.28(2)
_cell_angle_beta                 79.34(2)
_cell_angle_gamma                75.63(2)
_cell_formula_units_Z            2
_cell_length_a                   7.306(2)
_cell_length_b                   7.759(2)
_cell_length_c                   13.141(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      11.49
_cell_volume                     708.7(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .056
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4409
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          <0.3
_exptl_crystal_size_mid          <0.3
_exptl_crystal_size_min          <0.3
_refine_diff_density_max         .22
_refine_diff_density_min         -.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .976
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .976
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                2584
_reflns_number_total             4105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1475.cif
_cod_data_source_block           I
_cod_database_code               2011234
_cod_database_fobs_code          2011234