Synthesis and properties of fluorescent organoboranes: triarylmethane-type dyes
Albrecht, Karsten; Kaiser, Volker; Boese, Roland; Adams, Jörg; Kaufmann, Dieter E.; Journal of the Chemical Society, Perkin Transactions 2  (2000) 2153–; doi:10.1039/b002184i

data_7213322
_publ_section_title
;
 Synthesis and properties of fluorescent organoboranes:
 triarylmethane-type dyes
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2153
_journal_paper_doi               10.1039/b002184i
_journal_year                    2000
_chemical_formula_sum            'C26 H32 B N'
_chemical_formula_weight         369.34
_chemical_melting_point          144
_chemical_name_systematic
; 
2-(N,N-Dimethylaminophenyl)dimesitylboran 
;
_space_group_IT_number           15
_symmetry_cell_setting           'first setting, choice 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.728(20)
_cell_length_b                   9.7130(10)
_cell_length_c                   16.9970(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      8
_cell_volume                     4560(3)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       Omega-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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_refln_scan_mode_backgd   mo
_diffrn_refln_scan_width         1.10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5911
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             1600
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.196
_refine_ls_goodness_of_fit_obs   1.613
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_restrained_S_obs      1.613
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_obs          0.0744
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2454
_refine_ls_wR_factor_obs         0.2004
_reflns_number_observed          1768
_reflns_number_total             4459
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002184isup1.cif
_cod_data_source_block           alb4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_refln_scan_mode_backgd' value 'MO' changed to 'mo' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4560.2(32)
_cod_original_sg_symbol_H-M      'C2/c (No.15)'
_cod_database_code               7213322