Synthesis and Crystal Structure Determination of a Dimeric Complex of Dimethylammoniumbis(<i>p-tert</i>-butylcatecholato) borate
TOMBUL, Mustafa; BIYIKOGLU, Mutluhan; BULUT, Adnan; GÜVEN, Kutalmis; ISILAR, Özer; X-ray Structure Analysis Online 36 (2020) 27–29; doi:10.2116/xraystruct.36.27

data_1558992
_publ_section_title
;
 Synthesis and Crystal Structure Determination of a Dimeric Complex of
 Dimethylammoniumbis(&lt;i&gt;p-tert&lt;/i&gt;-butylcatecholato) borate
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              27
_journal_page_last               29
_journal_paper_doi               10.2116/xraystruct.36.27
_journal_volume                  36
_journal_year                    2020
_chemical_formula_sum            'C22 H32 B N O4'
_chemical_formula_weight         385.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                93.75(5)
_cell_angle_beta                 91.00(7)
_cell_angle_gamma                100.37(4)
_cell_formula_units_Z            4
_cell_length_a                   11.929(7)
_cell_length_b                   16.833(6)
_cell_length_c                   11.259(11)
_cell_measurement_temperature    223(2)
_cell_volume                     2218(3)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.2512
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5452
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        22.493
_diffrn_reflns_theta_max         22.493
_diffrn_reflns_theta_min         2.548
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             832
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.3117
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          1.772
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1352
_reflns_number_total             5115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            36_27_1.txt
_cod_data_source_block           6
_cod_depositor_comments          'Adding full bibliography for 1558992.cif.'
_cod_database_code               1558992
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              91395
_shelx_hkl_checksum              25030