Caesium tetramethylammonium dodecahydrido-<i>closo</i>-dodecaborate monohydrate
Tiritiris, Ioannis; Schleid, Thomas; IUCrData 1 (2016) x160291–; doi:10.1107/S2414314616002911

data_1542540
_publ_section_title
;
 Caesium tetramethylammonium dodecahydrido-<i>closo</i>-dodecaborate
 monohydrate
;
_journal_coeditor_code           WM4007
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160291
_journal_paper_doi               10.1107/S2414314616002911
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'Cs +, C4 H12 N +, B12 H12 2-, H2 O'
_chemical_formula_moiety         'Cs +, C4 H12 N +, B12 H12 2-, H2 O'
_chemical_formula_sum            'C4 H26 B12 Cs N O'
_chemical_formula_weight         366.89
_chemical_name_systematic
;
Caesium tetramethylammonium dodecahydro-<i>closo</i>-dodecaborate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9771(5)
_cell_length_b                   12.8680(8)
_cell_length_c                   14.5449(9)
_cell_measurement_reflns_used    3552
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.989
_cell_measurement_theta_min      2.113
_cell_volume                     1680.19(17)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 2004)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3552
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.989
_diffrn_reflns_theta_min         2.113
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.761
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons because s.u. lower
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.3622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                3143
_reflns_number_total             3279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4007sup1.cif
_cod_data_source_block           I
_cod_database_code               1542540
_shelx_hkl_checksum              45657
_shelx_res_checksum              40613
_cod_database_fobs_code 1542540