Hexaethylguanidinium tetrakis(trimethylsilylethynyl)borate diethyl ether monosolvate
Oberparleiter, Stefan; Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Kunze-Liebhäuser, Julia; Schottenberger, Herwig; IUCrData 2 (2017) x170724–; doi:10.1107/S2414314617007246

data_1546697
_publ_section_title
;
 Hexaethylguanidinium tetrakis(trimethylsilylethynyl)borate diethyl ether
 monosolvate
;
_journal_coeditor_code           HB4136
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170724
_journal_paper_doi               10.1107/S2414314617007246
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C13 H30 N3 +, C20 H36 B Si4 -, C4 H10 O'
_chemical_formula_moiety         'C13 H30 N3 +, C20 H36 B Si4 -, C4 H10 O'
_chemical_formula_sum            'C37 H76 B N3 O Si4'
_chemical_formula_weight         702.17
_chemical_name_systematic
;
Hexaethylguanidinium tetrakis(trimethylsilylethynyl)borate
diethyl ether monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 95.0374(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9107(7)
_cell_length_b                   17.8720(8)
_cell_length_c                   21.6094(11)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.2
_cell_volume                     4966.9(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and XP/SHELXTL (Sheldrick,
2008)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82487
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     458
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+3.1900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                5918
_reflns_number_total             8834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4136sup1.cif
_cod_data_source_block           I
_cod_database_code               1546697
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              83653
_shelx_res_checksum              20330
_shelxl_version_number           2014/6
_cod_database_fobs_code 1546697