NEt~4~OH·4H~2~O containing infinite hydroxide–water ribbons
Wiebcke, Michael; Felsche, Jürgen; Acta Crystallographica Section C 56 (2000) 901–902; doi:10.1107/S0108270100005886

data_2011097
_publ_section_title
;
 NEt~4~OH&#x00B7;4H~2~O containing infinite hydroxide--water ribbons
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              901
_journal_page_last               902
_journal_paper_doi               10.1107/S0108270100005886
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C8 H20 N + , OH - , 4H2 O'
_chemical_formula_sum            'C8 H29 N O5'
_chemical_formula_weight         219.32
_chemical_name_common            ' tetraethylammonium hydroxide tetrahydrate'
_chemical_name_systematic        ' tetraethylammonium hydroxide-water (1/4)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.766(2)
_cell_length_b                   11.670(2)
_cell_length_c                   14.385(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153
_cell_measurement_theta_max      18.12
_cell_measurement_theta_min      11.40
_cell_volume                     1303.7(4)
_computing_cell_refinement       'SET-4 in CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenberg & Berndt, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  .0522
_diffrn_reflns_av_sigmaI/netI    .0875
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2968
_diffrn_reflns_theta_full        34.90
_diffrn_reflns_theta_max         34.90
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .893
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .06
_refine_diff_density_max         .499
_refine_diff_density_min         -.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .930
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .930
_refine_ls_R_factor_all          .1324
_refine_ls_R_factor_gt           .0473
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0834P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1407
_reflns_number_gt                1627
_reflns_number_total             2963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1137.cif
_cod_data_source_block           I
_cod_database_code               2011097
_cod_database_fobs_code          2011097