4,4-Difluoro-1,3,5,7,8-pentamethyl-2,6-dibutyl-3a,4a-diaza-4-bora-<i>s</i>-indacene
Jasinski, Jerry P.; Crosby, Daniel J.; Acta Crystallographica Section E 63 (2007) o1832–o1833; doi:10.1107/S1600536807011488

data_2213042
_publ_section_title
4,4-Difluoro-1,3,5,7,8-pentamethyl-2,6-dibutyl-3a,4a-diaza-4-bora-<i>s</i>-indacene
_journal_coeditor_code           TK2145
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1832
_journal_page_last               o1833
_journal_paper_doi               10.1107/S1600536807011488
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H33 B F2 N2'
_chemical_formula_moiety         'C22 H33 B F2 N2'
_chemical_formula_sum            'C22 H33 B F2 N2'
_chemical_formula_weight         374.31
_chemical_name_common            'Pyrromethene 580'
_chemical_name_systematic
;
4,4-Difluoro-1,3,5,7,8-pentamethyl-2,6-dibutyl-3a,4a-diaza-4-bora-s-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                111.227(17)
_cell_angle_beta                 99.452(18)
_cell_angle_gamma                79.47(2)
_cell_formula_units_Z            4
_cell_length_a                   8.182(4)
_cell_length_b                   14.7272(15)
_cell_length_c                   19.380(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      7.7
_cell_measurement_theta_min      6.2
_cell_volume                     2127.9(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.762
_diffrn_measured_fraction_theta_max 0.710
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_av_sigmaI/netI    0.167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7323
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.21
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.261
_refine_ls_R_factor_gt           0.067
_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^)+(0.1652P)^2^+0.0805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.208
_refine_ls_wR_factor_ref         0.322
_reflns_number_gt                2231
_reflns_number_total             6939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2145.cif
_cod_data_source_block           I
_cod_original_cell_volume        2127.9(11)
_cod_database_code               2213042
_cod_database_fobs_code          2213042