Structural Variation and Supramolecular Isomerism in theC-Methylcalix[4]resorcinarene/Bipyridine System
Ma, Bao-Qing; Zhang, Yuegang; Coppens, Philip; Crystal Growth & Design 2 (2002) 7–13; doi:10.1021/cg0155595

data_4505778
_publ_section_title
;
 Structural Variation and Supramolecular Isomerism in
 theC-Methylcalix[4]resorcinarene/Bipyridine System
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              7
_journal_page_last               13
_journal_paper_doi               10.1021/cg0155595
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C79 H86 N3 O21'
_chemical_formula_weight         1413.51
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.087(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.735(2)
_cell_length_b                   27.419(6)
_cell_length_c                   18.398(4)
_cell_measurement_temperature    90(1)
_cell_volume                     6548(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART CCD 1000'
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.608
_diffrn_measured_fraction_theta_max 0.608
_diffrn_measurement_device_type  'SMART CCD 1000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54013
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.804
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         15897
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.297
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.3065
_reflns_number_gt                6972
_reflns_number_total             15897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0155595_s1.cif
_cod_data_source_block           Compound_4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4505778