8-{4-[<i>N</i>,<i>N</i>-Bis(2-chloroethyl)amino]phenyl}-4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
Mao-Zhong Tian; Shang Gao; Xiao-Jun Peng; Acta Crystallographica Section E 63 (2007) o3317–o3317; doi:10.1107/S1600536807030231

data_2214375
_publ_section_title
8-{4-[<i>N</i>,<i>N</i>-Bis(2-chloroethyl)amino]phenyl}-4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
_journal_coeditor_code           PK2028
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3317
_journal_page_last               o3317
_journal_paper_doi               10.1107/S1600536807030231
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H26 B Cl2 F2 N3'
_chemical_formula_moiety         'C23 H26 B Cl2 F2 N3'
_chemical_formula_sum            'C23 H26 B Cl2 F2 N3'
_chemical_formula_weight         464.18
_chemical_name_systematic
;
8-{4-[<i>N</i>,<i>N</i>-Bis(2-chloroethyl)amino]phenyl}-4,4-difluoro-
1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
;
_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
_cell_angle_alpha                92.6500(10)
_cell_angle_beta                 101.0890(10)
_cell_angle_gamma                90.2050(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2673(2)
_cell_length_b                   12.3571(2)
_cell_length_c                   13.2963(2)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1170.40(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10164
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    0.31
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brown red'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.469
_refine_ls_extinction_coef       0.029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.03
_refine_ls_restrained_S_obs      1.03
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0997P)^2^+0.2019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1634
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3776
_reflns_number_total             5337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2028.cif
_cod_data_source_block           I
_cod_database_code               2214375
_cod_database_fobs_code          2214375