Bis[(<i>R</i>)-lactamido-κ^2^<i>O</i>,<i>O</i>']boron(III) bromide
Bekaert, Alain; Lemoine, Pascale; Brion, Jean Daniel; Viossat, Bernard; Acta Crystallographica Section E 63 (2007) o3187–o3189; doi:10.1107/S1600536807027158

data_2214204
_publ_section_title
;
 Bis[(<i>R</i>)-lactamido-\k^2^<i>O</i>,<i>O</i>']boron(III) bromide
;
_journal_coeditor_code           GW2009
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3187
_journal_page_last               o3189
_journal_paper_doi               10.1107/S1600536807027158
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H12 B N2 O4 +, Br -'
_chemical_formula_moiety         'C6 H12 B N2 O4 +, Br -'
_chemical_formula_sum            'C6 H12 B Br N2 O4'
_chemical_formula_weight         266.89
_chemical_name_systematic
;
Bis[(<i>R</i>)-lactamido-\k^2^<i>O</i>,<i>O</i>']boron(III) bromide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.823(3)
_cell_angle_beta                 97.302(4)
_cell_angle_gamma                116.858(3)
_cell_formula_units_Z            1
_cell_length_a                   5.5806(3)
_cell_length_b                   6.0026(4)
_cell_length_c                   9.7951(6)
_cell_measurement_reflns_used    770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.02
_cell_volume                     281.99(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker--Nonius, 2004)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2416
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.635
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996; Blessing, 1995)'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             134
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.405
_refine_ls_abs_structure_details 'Flack (1983), 654 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.016(10)
_refine_ls_extinction_coef       0.105(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0605P)^2^+0.06P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                1452
_reflns_number_total             1461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P  1'
_cod_database_code               2214204
_cod_database_fobs_code          2214204