Hexa Boron-Dipyrromethene Cyclotriphosphazenes: Synthesis, Crystal Structure, and Photophysical Properties
M. Rajeswara Rao; R. Bolligarla; Ray J. Butcher; M. Ravikanth; Inorganic Chemistry 49 (2010) 10606–10616; doi:10.1021/ic1016092

data_4317050
_publ_section_title
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 Hexa Boron-Dipyrromethene Cyclotriphosphazenes: Synthesis, Crystal
 Structure, and Photophysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10606
_journal_page_last               10616
_journal_paper_doi               10.1021/ic1016092
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C90 H60 B6 F12 N15 O6 P3, 4(C H Cl3) '
_chemical_formula_sum            'C94 H64 B6 Cl12 F12 N15 O6 P3'
_chemical_formula_weight         2310.77
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.7660(10)
_cell_angle_beta                 95.282(2)
_cell_angle_gamma                108.2550(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1730(12)
_cell_length_b                   19.7737(18)
_cell_length_c                   20.3065(18)
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.25
_cell_volume                     4966.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '\w 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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.8495
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.351
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         19315
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1773P)^2^+16.5910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2871
_reflns_number_gt                14264
_reflns_number_total             19315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic1016092_si_002.cif
_cod_data_source_block           skd764am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317050