(<i>S</i>)-Alanine ethyl ester tetracyanidoborate, (C~5~H~12~NO)[B(CN)~4~]
Peppel, Tim; Köckerling, Martin; IUCrData 6 (2021) x210562–; doi:10.1107/S2414314621005629

data_1563168
_publ_section_title
;
 (<i>S</i>)-Alanine ethyl ester tetracyanidoborate,
 (C~5~H~12~NO)[B(CN)~4~]
;
_journal_coeditor_code           HB4385
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x210562
_journal_paper_doi               10.1107/S2414314621005629
_journal_volume                  6
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C5 H12 N O2 +, C4 N4 B -'
_chemical_formula_moiety         'C5 H12 N O2 +, C4 N4 B -'
_chemical_formula_sum            'C9 H12 B N5 O2'
_chemical_formula_weight         233.05
_chemical_name_common
;
(<i>S</i>)-Alanine ethyl ester tetracyanidoborate
;
_chemical_name_systematic
;
1-Ethoxy-1-oxopropan-2-aminium tetracyanoborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ciftab-2016 (M. K\"ockerling, 2016)'
_cell_angle_alpha                90
_cell_angle_beta                 111.468(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0590(10)
_cell_length_b                   8.7467(4)
_cell_length_c                   18.8550(10)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.528
_cell_measurement_theta_min      4.282
_cell_volume                     2618.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2019)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11976
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_min         4.371
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.240
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1751 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                5158
_reflns_number_total             7354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4385sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2618.2(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1563168
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              66805
_shelx_res_checksum              85374
_shelxl_version_number           201.4
_cod_database_fobs_code 1563168