Crystal structure of <i>cis</i>-1-phenyl-8-(pyridin-2-ylmeth-yl)dibenzo[1,2-<i>c</i>:2,1-<i>h</i>]-2,14-dioxa-8-aza-1-borabi-cyclo-[4.4.0]deca-3,8-diene.
Ledesma, Gabriela; Signorella, Sandra; Back, Davi; Schulz Lang, Ernesto; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1917–1920; doi:10.1107/S2056989017016553

data_2311542
_publ_section_title
;
 Crystal structure of
 <i>cis</i>-1-phenyl-8-(pyridin-2-ylmeth-yl)dibenzo[1,2-<i>c</i>:2,1-<i>h</i>]-2,14-dioxa-8-aza-1-borabi-cyclo-[4.4.0]deca-3,8-diene.
;
_journal_coeditor_code           RZ5224
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1917
_journal_page_last               1920
_journal_paper_doi               10.1107/S2056989017016553
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C26 H23 B N2 O2'
_chemical_formula_sum            'C26 H23 B N2 O2'
_chemical_formula_weight         406.27
_chemical_name_systematic
<i>cis</i>-1-Phenyl-8-(pyridin-2-ylmethyl)dibenzo[1,2-<i>c</i>:2,1-<i>h</i>]-2,14-dioxa-8-aza-1-borabicyclo[4.4.0]deca-3,8-diene
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.298(2)
_cell_angle_beta                 98.464(2)
_cell_angle_gamma                98.234(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8803(7)
_cell_length_b                   10.0871(8)
_cell_length_c                   11.7586(10)
_cell_measurement_reflns_used    5951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.35
_cell_volume                     1019.21(14)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8344
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         2.351
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(XPREP and SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2161
_reflns_number_total             4004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5224sup1.cif
_cod_data_source_block           I
_cod_database_code               2311542