Potassium [(1<i>S</i>)-1-azido-2-phenylethyl]trifluoridoborate
Lejon, Tore; Gorovoy, Alexey S.; Khrustalev, Victor N.; Acta Crystallographica Section E 68 (2012) m1048–; doi:10.1107/S1600536812030085

data_2235772
_publ_section_title
;
 Potassium [(1<i>S</i>)-1-azido-2-phenylethyl]trifluoridoborate
;
_journal_coeditor_code           CV5318
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1048
_journal_paper_doi               10.1107/S1600536812030085
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'K +, C8 H8 B F3 N3 -'
_chemical_formula_moiety         'K +, C8 H8 B F3 N3 -'
_chemical_formula_sum            'C8 H8 B F3 K N3'
_chemical_formula_weight         253.08
_chemical_name_systematic
;
Potassium [(1<i>S</i>)-1-azido-2-phenylethyl]trifluoridoborate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.052(2)
_cell_length_b                   6.959(2)
_cell_length_c                   25.120(8)
_cell_measurement_reflns_used    546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.45
_cell_measurement_theta_min      3.24
_cell_volume                     1058.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10239
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.402
_refine_ls_abs_structure_details 'Flack (1983), 828 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1203
_reflns_number_total             2075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5318.cif
_cod_data_source_block           I
_cod_original_cell_volume        1057.9(6)
_cod_database_code               2235772
_cod_database_fobs_code          2235772