5,17-bis((6-methyl-2-pyridyl)amido)-25,26,27,28-tetrakis(propoxy)calix(4)arene
Lhotak, P. L.; Stibor, I.; Hursthouse, Michael B.; Light, Mark E.; Prokes, I.; Tucker, J. H. R.; Dudic, M.; Miyaji, H.; Crystal Structure Report Archive  (2001) 67–; doi:

data_1519315
_publ_section_title
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 5,17-bis((6-methyl-2-pyridyl)amido)-25,26,27,28-tetrakis(propoxy)calix(4)arene
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              67
_journal_year                    2001
_chemical_formula_sum            'C54 H60 N4 O6'
_chemical_formula_weight         861.06
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.161(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.7998(5)
_cell_length_b                   16.6806(3)
_cell_length_c                   24.9057(5)
_cell_measurement_reflns_used    80010
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     9844.2(4)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89968
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         17361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                9312
_reflns_number_total             17361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-67.cif
_cod_data_source_block           01src497
_cod_depositor_comments
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Citation :
Lhotak, P. L. and Stibor, I. and Hursthouse, Michael B. and 
Light, Mark E. and Prokes, I. and Tucker, J. H. R. and Dudic, M. and 
Miyaji, H. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/67)

More at:
http://ecrystals.chem.soton.ac.uk/67/
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_cod_original_cell_volume        9844.2(3)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               1519315