Benzyltrimethylammonium hydroxide trihydrate containing hydroxide–water layers
Wiebcke, Michael; Felsche, Jürgen; Acta Crystallographica Section C 57 (2001) 306–308; doi:10.1107/S0108270100019363

data_2011794
_publ_section_title
;
 Benzyltrimethylammonium hydroxide trihydrate containing
 hydroxide--water layers
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              306
_journal_page_last               308
_journal_paper_doi               10.1107/S0108270100019363
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C10 H23 N O4'
_chemical_formula_weight         221.29
_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                80.530(10)
_cell_angle_beta                 84.120(10)
_cell_angle_gamma                85.400(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3370(10)
_cell_length_b                   8.0280(10)
_cell_length_c                   12.169(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      10.68
_cell_volume                     606.16(16)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction
'XCAD4 (Harms & Wocadlo, 1995) and WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0507
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2854
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        negligigle
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             244
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .23
_refine_diff_density_max         .42
_refine_diff_density_min         -.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_gt           .0553
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1127P)^2^+0.0601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1613
_reflns_number_gt                1922
_reflns_number_total             2610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1162.cif
_cod_data_source_block           I
_cod_original_cell_volume        606.2(2)
_cod_database_code               2011794
_cod_database_fobs_code          2011794