Tetrakis(dimethoxyboryl)methane
Liu, Sumeng; Girolami, Gregory S.; IUCrData 1 (2016) x161264–; doi:10.1107/S2414314616012645

data_1543884
_publ_section_title
;
 Tetrakis(dimethoxyboryl)methane
;
_journal_coeditor_code           RZ4004
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161264
_journal_paper_doi               10.1107/S2414314616012645
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C9 H24 B4 O8'
_chemical_formula_moiety         'C9 H24 B4 O8'
_chemical_formula_sum            'C9 H24 B4 O8'
_chemical_formula_weight         303.52
_chemical_melting_point          350
_chemical_name_common
;
Tetra[dimethyloxyboryl]methane
;
_chemical_name_systematic
;
Octamethyl methanetetrayltetraboronate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5362(2)
_cell_length_b                   15.1084(4)
_cell_length_c                   14.5384(4)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      5.86
_cell_volume                     1655.34(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18589
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.204
_diffrn_reflns_theta_min         5.857
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.7998
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.185
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0429P)^2^+0.7225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1407
_reflns_number_total             1515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4004sup1.cif
_cod_data_source_block           I
_cod_database_code               1543884
_cod_database_fobs_code          1543884
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.889
_shelx_hkl_checksum              2079
_shelx_res_checksum              11300
_shelxl_version_number           2014/6