Anion recognition by a silanediol-based receptor.
Kondo, Shin-Ichi; Harada, Tomomi; Tanaka, Ryoji; Unno, Masafumi; Organic letters 8 (2006) 4621–4624; doi:10.1021/ol061822p

data_1506204
_publ_section_title
;
 Anion recognition by a silanediol-based receptor.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              4621
_journal_page_last               4624
_journal_paper_doi               10.1021/ol061822p
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C38 H54 Cl7 N O2 Si'
_chemical_formula_weight         833.11
_space_group_IT_number           14
_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'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.170(6)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.328(7)
_cell_length_b                   22.154(8)
_cell_length_c                   15.638(6)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.3
_cell_volume                     4387(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9865
_diffrn_measured_fraction_theta_max 0.9865
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32614
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.774
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9928
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.0135
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                9175
_reflns_number_total             9955
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol061822psi20060724_091750.cif
_cod_data_source_block           Np2Si(OH)2
_cod_original_formula_sum        'C38 H54 Cl7 N O2 Si '
_cod_database_code               1506204