Syntheses, structures, luminescence and electrochemistry of benzene- and biphenyl-centered bis- and tris-1,3,2-diazaboroles and -1,3,2-diazaborolidines.
Weber, Lothar; Domke, Imme; Schmidt, Christian; Braun, Thomas; Stammler, Hans-Georg; Neumann, Beate; Dalton transactions (Cambridge, England : 2003)  (2006) 2127–2132; doi:10.1039/b514920g

data_7006871
_publ_section_title
;
 Syntheses, structures, luminescence and electrochemistry of benzene-
 and biphenyl-centered bis- and tris-1,3,2-diazaboroles and
 -1,3,2-diazaborolidines.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2127
_journal_page_last               2132
_journal_paper_doi               10.1039/b514920g
_journal_year                    2006
_chemical_formula_moiety         'C36 H63 B3 N6'
_chemical_formula_sum            'C36 H63 B3 N6'
_chemical_formula_weight         612.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.2260(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7200(3)
_cell_length_b                   16.2980(5)
_cell_length_c                   21.5920(5)
_cell_measurement_reflns_used    8845
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3766.46(18)
_computing_cell_refinement       'HKL Scalepack(Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCCD
_computing_data_reduction        'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.118
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60255
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo and Scalpack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                4782
_reflns_number_total             8615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514920g.txt
_cod_data_source_block           compound3c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7006871