Improved transparency‒nonlinearity trade-off with boroxine-based octupolar molecules
Alcaraz, Gilles; Euzenat, Lisenn; Mongin, Olivier; Katan, Claudine; Ledoux, Isabelle; Zyss, Joseph; Blanchard-Desce, Mireille; Vaultier, Michel; Chemical Communications (Cambridge, United Kingdom)  (2003) 2766–2767; doi:10.1039/b308664j

data_7113480
_publ_section_title
;
 Improved transparency--nonlinearity trade-off with boroxine-based
 octupolar molecules
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   22
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2766
_journal_page_last               2767
_journal_paper_doi               10.1039/b308664j
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H21 B3 O6'
_chemical_formula_sum            'C21 H21 B3 O6'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.5710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0568(2)
_cell_length_b                   14.1334(4)
_cell_length_c                   16.9564(7)
_cell_measurement_reflns_used    12802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_measurement_wavelength     0.71073
_cell_volume                     2100.67(12)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.999512E-1
_diffrn_orient_matrix_UB_12      0.160045E-1
_diffrn_orient_matrix_UB_13      0.388245E-1
_diffrn_orient_matrix_UB_21      -0.493422E-1
_diffrn_orient_matrix_UB_22      -0.24158E-2
_diffrn_orient_matrix_UB_23      0.466257E-1
_diffrn_orient_matrix_UB_31      0.249336E-1
_diffrn_orient_matrix_UB_32      -0.689379E-1
_diffrn_orient_matrix_UB_33      0.73795E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17309
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.73
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.4766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                1954
_reflns_number_total             4196
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104899
_cod_data_source_file            b308664j.txt
_cod_data_source_block           le97d
_cod_original_cell_volume        2100.67(11)
_cod_original_sg_symbol_H-M      P21/N
_cod_database_code               7113480