Crystal structure of (2-{[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl](5-methyl-2<i>H</i>-pyrrol-2-ylidene)methyl}-5-methyl-1<i>H</i>-pyrrolido-κ^2^<i>N</i>,<i>N</i>')difluoridoboron
Morimoto, Yukio; Ogawa, Keizo; Uto, Yoshihiro; Nagasawa, Hideko; Hori, Hitoshi; Acta Crystallographica Section E 71 (2015) o694–o695; doi:10.1107/S2056989015015789

data_2241061
_publ_section_title
;
 Crystal structure of
 (2-{[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl](5-methyl-2<i>H</i>-pyrrol-2-ylidene)methyl}-5-methyl-1<i>H</i>-pyrrolido-\k^2^<i>N</i>,<i>N</i>')difluoridoboron
;
_journal_coeditor_code           HB7487
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o694
_journal_page_last               o695
_journal_paper_doi               10.1107/S2056989015015789
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C25 H31 B F2 N2 O'
_chemical_formula_moiety         'C25 H31 B F2 N2 O'
_chemical_formula_sum            'C25 H31 B F2 N2 O'
_chemical_formula_weight         424.34
_chemical_name_systematic
(2-{[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl](5-methyl-2<i>H</i>-pyrrol-2-ylidene)methyl}-5-methyl-1<i>H</i>-pyrrolido-\k^2^<i>N</i>,<i>N</i>')difluoridoboron
_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                79.364(6)
_cell_angle_beta                 89.613(6)
_cell_angle_gamma                83.367(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2518(2)
_cell_length_b                   10.0975(2)
_cell_length_c                   12.5142(3)
_cell_measurement_reflns_used    11333
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.60
_cell_volume                     1141.17(5)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2011)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2011)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2011)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2011)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2011)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>Il Milione</i> (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13606
_diffrn_reflns_theta_full        67.47
_diffrn_reflns_theta_max         67.47
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             452.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.4471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                3644
_reflns_number_total             4044
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            hb7487sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1141.18(5)
_cod_database_code               2241061
_cod_database_fobs_code          2241061