Supramolecular arrangement and photophysical properties of a dinuclear cyanophenylboronic acid ester
Cárdenas-Valenzuela, A. Jaquelin; Baldenebro-López, Jesús; Guerrero-Álvarez, Jorge A.; Höpfl, Herbert; Glossman-Mitnik, Daniel; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618003583

data_2021056
_publ_section_title
;
 Supramolecular arrangement and photophysical properties of a dinuclear
 cyanophenylboronic acid ester
;
_journal_coeditor_code           JX3008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618003583
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C19 H16 B2 N2 O4'
_chemical_formula_moiety         'C19 H16 B2 N2 O4'
_chemical_formula_sum            'C19 H16 B2 N2 O4'
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_chemical_name_systematic
;
4,4'-(2,4,8,10-Tetraoxa-3,9-diboraspiro[5.5]undecane-3,9-diyl)dibenzonitrile
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
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_cell_length_c                   11.0913(9)
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_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
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CrysAlis PRO (Agilent, 2014)
;
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and DIAMOND (Brandenburg,
1997)
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and <i>WinGX</i> (Farrugia,
2012)
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SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
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_diffrn_measurement_device       'four-circle diffractometer'
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'Agilent SuperNova Dual Source diffractometer with an EosS2 detector'
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_av_R_equivalents  0.0456
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         24.994
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;
(CrysAlis PRO; Agilent, 2014)
;
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_refine_diff_density_min         -0.252
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+3.8888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               2021056
_cod_database_fobs_code          2021056
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