Odd-numbered oxacalix[n]arenes (n = 5, 7): synthesis and solid-state structures.
Van Rossom, Wim; Robeyns, Koen; Ovaere, Magriet; Van Meervelt, Luc; Dehaen, Wim; Maes, Wouter; Organic letters 13 (2011) 126–129; doi:10.1021/ol1026969

data_1501888
_publ_section_title
;
 Odd-numbered oxacalix[n]arenes (n = 5, 7): synthesis and solid-state
 structures.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              126
_journal_page_last               129
_journal_paper_doi               10.1021/ol1026969
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C58 H44 N8 O10 S4'
_chemical_formula_sum            'C58 H44 N8 O10 S4'
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 92.897(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_c                   30.029(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.44
_cell_measurement_theta_min      32.87
_cell_volume                     5461.9(9)
_computing_cell_refinement       'Bruker SAINT (SAINT, 1997)'
_computing_data_collection       'Bruker SMART (SMART, 1997)'
_computing_data_reduction        'Bruker SAINT (SAINT, 1997)'
_computing_molecular_graphics    'PLUTON (Spek, 1998)'
_computing_publication_material  'PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SMART 6000'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_max       36
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_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         70.68
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  0.897
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (SADABS, 1997)'
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.3
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_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.539
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_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_original_cell_volume        5461.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1501888