Synthesis of dinuclear boron complexes of sulfinylcalix[4]arenes: Syn/Anti stereocontrol by the arrangement of the sulfinyl functions.
Morohashi, Naoya; Kitahara, Tsuyoshi; Arima, Tomoko; Tanaka, Shinya; Ohba, Yoshihiro; Hattori, Tetsutaro; Organic letters 10 (2008) 2845–2848; doi:10.1021/ol801011q

data_1504744
_publ_section_title
;
 Synthesis of dinuclear boron complexes of sulfinylcalix[4]arenes:
 Syn/Anti stereocontrol by the arrangement of the sulfinyl functions.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2845
_journal_page_last               2848
_journal_paper_doi               10.1021/ol801011q
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C50 H64.5 B2 Cl3 N1.5 O8 S4'
_chemical_formula_weight         1070.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7647(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1522(1)
_cell_length_b                   15.2957(1)
_cell_length_c                   30.1893(2)
_cell_measurement_temperature    230(2)
_cell_volume                     5530.18(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            63588
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_T_max  0.3501
_exptl_absorpt_correction_T_min  0.2875
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+5.3752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                8438
_reflns_number_total             10118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801011q-file004.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C50 H64.50 B2 Cl3 N1.50 O8 S4'
_cod_database_code               1504744