1,1/1,2 Isomerisation in Lewis base adducts of B2cat2.
Cade, I. A.; Chau, W. Y.; Vitorica-Yrezabal, I; Ingleson, M. J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7506–7511; doi:10.1039/c5dt00645g

data_7034525
_publ_section_title
;
 1,1/1,2 Isomerisation in Lewis base adducts of B2cat2.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7506
_journal_page_last               7511
_journal_paper_doi               10.1039/c5dt00645g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(C H2 Cl2), C26 H32 B2 N4 O4'
_chemical_formula_sum            'C28 H36 B2 Cl4 N4 O4'
_chemical_formula_weight         656.03
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.392(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.784(2)
_cell_length_b                   8.1816(8)
_cell_length_c                   18.346(2)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    150.06(15)
_cell_measurement_theta_max      26.9900
_cell_measurement_theta_min      3.2620
_cell_volume                     3058.2(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.06(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3705
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
  1 omega    0.00   25.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -99.0000   30.0000 25

  2 omega  -86.00  -30.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -57.0000  -60.0000 56

  3 omega  -20.00    5.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -99.0000   90.0000 25

  4 omega  -86.00  -35.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  178.0000   60.0000 51

  5 omega  -43.00   67.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555   77.0000   60.0000 110

  6 omega  -20.00   30.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -99.0000  -60.0000 50

  7 omega   35.00   63.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555   37.0000 -180.0000 28

  8 omega  -12.00   13.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555   57.0000 -120.0000 25

  9 omega   49.00  102.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  178.0000  -60.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0325496000
_diffrn_orient_matrix_UB_12      -0.0177558000
_diffrn_orient_matrix_UB_13      -0.0039949000
_diffrn_orient_matrix_UB_21      -0.0073359000
_diffrn_orient_matrix_UB_22      0.0291909000
_diffrn_orient_matrix_UB_23      -0.0371135000
_diffrn_orient_matrix_UB_31      0.0099525000
_diffrn_orient_matrix_UB_32      0.0796274000
_diffrn_orient_matrix_UB_33      0.0127341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6346
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.403
_diffrn_reflns_theta_min         3.254
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, pentane'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0856
_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^)+(0.0536P)^2^+11.8338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3619
_reflns_number_total             6346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00645g2.cif
_cod_data_source_block           amji82_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7034525--7034529.cif.'
_cod_database_code               7034525
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         C27H34B2N4O4Cl2
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
;
_shelx_res_checksum              76928
_olex2_submission_special_instructions 'No special instructions were received'