Synthesis, crystal structures, and quadratic nonlinear optical properties in a series of push–pull boronate derivatives
Horacio Reyes; Blanca M. Muñoz; Norberto Farfán; Rosa Santillan; Susana Rojas-Lima; Pascal G. Lacroix; Keitaro Nakatani; J. Mater. Chem. 12 (2002) 2898–2903; doi:10.1039/b205308j

data_7204479
_publ_section_title
;
 Synthesis, crystal structures, and quadratic nonlinear optical
 properties in a series of push--pull boronate derivatives
;
_journal_issue                   10
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              2898
_journal_page_last               2903
_journal_paper_doi               10.1039/b205308j
_journal_volume                  12
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H21 B1 Br1 N3 O4'
_chemical_formula_structural     'C23 H21 B1 Br1 N3 O4'
_chemical_formula_sum            'C23 H21 B Br N3 O4'
_chemical_formula_weight         494.15
_chemical_name_systematic
;\
2-(4-Bromophenyl)-(3'-nitrobenzo[d])-(4''-diethylaminobenzo[h])-1,3-dioxa-6-\
aza-2-boracyclonon-6-ene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-07-05T10:59:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00(6)
_cell_angle_beta                 107.45(4)
_cell_angle_gamma                90.00(9)
_cell_formula_units_Z            4
_cell_length_a                   11.27(3)
_cell_length_b                   16.565(9)
_cell_length_c                   12.270(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     2185(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.02638
_diffrn_orient_matrix_UB_12      0.52495E-1
_diffrn_orient_matrix_UB_13      0.40238E-1
_diffrn_orient_matrix_UB_21      0.78E-4
_diffrn_orient_matrix_UB_22      0.25526E-1
_diffrn_orient_matrix_UB_23      -0.73902E-1
_diffrn_orient_matrix_UB_31      -0.89239E-1
_diffrn_orient_matrix_UB_32      0.01543
_diffrn_orient_matrix_UB_33      -0.14792E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4050
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.0000P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                1759
_reflns_number_total             3843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205308j.txt
_cod_data_source_block           rsvb16
_cod_depositor_comments
;
 Replacing the "&#x00A5;" substring with the "'" symbol in the
 _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7204479
_diffrn_standards_decay_corr_max 1.111
_diffrn_standards_decay_corr_min 0.941