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_7053734
_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 H79 N O4'
_chemical_formula_sum            'C70 H79 N O4'
_chemical_formula_weight         998.40
_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                 105.578(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.305(1)
_cell_length_b                   12.911(1)
_cell_length_c                   19.409(2)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    163.2
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      3.0
_cell_volume                     2970.2(5)
_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_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_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       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12310
_diffrn_reflns_theta_full        21.27
_diffrn_reflns_theta_max         21.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1076.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     427
_refine_ls_number_reflns         2890
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.0155
_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         0.0865
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2890
_reflns_number_total             3479
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b801434psup1.cif
_cod_data_source_block           Solovyov_SOL150
_cod_original_cell_volume        2970.3(5)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C70 H79 N O4 '
_cod_database_code               7053734