Preparation of Seven- and Eight-Membered Boron Heterocycles from Different Salen Ligands and Arylboronic Acids
Mario Sánchez; Herbert Höpfl; Maria-Eugenia Ochoa; Norberto Farfán; Rosa Santillan; Susana Rojas-Lima; Inorganic Chemistry 40 (2001) 6405–6412; doi:10.1021/ic010580g

data_4320654
_publ_contact_author_address
;
Centro de Investigaciones Qu\'imicas
Universidad Aut\'onoma del Estado de Morelos
Av. Universidad 1001
C.P. 62210 Cuernavaca
Mexico 
;
_publ_contact_author_email       ' hhopfl@buzon.uaem.mx '
_publ_contact_author_fax         ' +52 73 29 79 98 '
_publ_contact_author_name        'Herbert H\"opfl'
_publ_contact_author_phone       ' +52 73 29 79 97 '
_publ_section_title
;
 Preparation of Seven- and Eight-Membered Boron Heterocycles from
 Different Salen Ligands and Arylboronic Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6405
_journal_page_last               6412
_journal_paper_doi               10.1021/ic010580g
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source
;
prepared in the laboratory
;
_chemical_formula_moiety         ' C29 H26 B2 N2 O3 '
_chemical_formula_sum            'C29 H26 B2 N2 O3'
_chemical_formula_weight         472.16
_chemical_melting_point_gt       300
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.600(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.150(3)
_cell_length_b                   19.230(5)
_cell_length_c                   12.250(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2379.6(11)
_computing_cell_refinement       'Crystalclear, 1999 (MSC)'
_computing_data_collection       'Crystalclear, 1999 (MSC)'
_computing_data_reduction
;
Crystalclear, 1999 (MSC)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  '  Rigaku Mercury CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5213
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             992.20
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       287.7(165)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   3.7075
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         2702
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.053258
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_ref         0.0596
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2702
_reflns_number_total             5047
_reflns_threshold_expression     >4.00\s(I)
_cod_data_source_file            ic010580g_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2379.6
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C29 H26 B2 N2 O3 '
_cod_database_code               4320654