Graftable chiral ligands for surface organometallic materials: calixarenes bearing asymmetric centers directly attached to the lower rim
Solovyov, Andrew; Notestein, Justin M.; Durkin, Kathleen A.; Katz, Alexander; New Journal of Chemistry 32 (2008) 1314–; doi:10.1039/b801434p

data_7053735
_publ_section_title
;
 Graftable chiral ligands for surface organometallic materials:
 calixarenes bearing asymmetric centers directly attached to the lower rim
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1314
_journal_paper_doi               10.1039/b801434p
_journal_volume                  32
_journal_year                    2008
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C70 H86 N2 O8, 4(C2 H6 O) '
_chemical_formula_sum            'C78 H110 N2 O12'
_chemical_formula_weight         1267.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.687(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.170(1)
_cell_length_b                   19.498(2)
_cell_length_c                   14.880(2)
_cell_measurement_reflns_used    2822
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.5
_cell_volume                     3640.4(7)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_molecular_graphics    teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9857
_diffrn_measured_fraction_theta_max 0.9857
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20876
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bladelike
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.674
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     826
_refine_ls_number_reflns         5585
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.0079
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0634
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                5585
_reflns_number_total             7590
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b801434psup1.cif
_cod_data_source_block           Andrei_Solovyov_chiral_cal
_cod_original_cell_volume        3640.3(7)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C78 H110 N2 O12 '
_cod_database_code               7053735