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_7034527
_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_compound_source        'University of Manchester'
_chemical_formula_moiety         'C26 H32 B2 N4 O4, 2(C19 H20 B2 N2 O4)'
_chemical_formula_sum            'C64 H72 B6 N8 O12'
_chemical_formula_weight         1210.16
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                82.739(8)
_cell_angle_beta                 86.594(7)
_cell_angle_gamma                76.681(8)
_cell_formula_units_Z            1
_cell_length_a                   9.0422(9)
_cell_length_b                   10.6101(10)
_cell_length_c                   16.1806(14)
_cell_measurement_reflns_used    2751
_cell_measurement_temperature    150.03(18)
_cell_measurement_theta_max      28.1920
_cell_measurement_theta_min      3.5370
_cell_volume                     1497.7(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies (2013)'
_computing_data_collection       'CrysAlisPro, Agilent Technologies (2013)'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies (2013)'
_computing_molecular_graphics    'Ortep3 v. 2.02 (LJ Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150.03(18)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -11.00   17.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -99.0000  -30.0000 28

  2 omega  -54.00   39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -57.0000  -30.0000 93

  3 omega  -14.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555   77.0000 -120.0000 92

  4 omega  -14.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555   57.0000  120.0000 100

;
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9059
_diffrn_reflns_theta_full        17.441
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         2.843
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             638
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, pentane'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.0000880
_refine_ls_shift/su_mean         0.0000064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 51.5 75.8 42.9 16.4 3.83 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2016
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2016
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2864
_reflns_number_total             4230
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.34
_oxford_diffrn_Wilson_scale      0.14
_oxford_refine_ls_r_factor_ref   0.1195
_oxford_refine_ls_scale          0.635(2)
_oxford_reflns_number_all        4215
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            c5dt00645g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034525--7034529.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7034527
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, B(1,U'S) UNTIL C(141) 
REM CONT C(140, U'S,OCC) UNTIL C(141) 
REM EQUIV C(140,OCC) C(141,OCC) 
REM WEIGHT -1 C(141,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) H   (1412,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
U(IJ)'S 0.0 , 0.01 =  C(141) TO C(140) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;