Polymeric Capsules and Honeycomb Aggregates Formed byp-Sulfonatocalix[6]arene with Phenanthrolinium Compounds
Liu, Yu; Li, Qiang; Guo, Dong-Sheng; Chen, Kun; Crystal Growth & Design 7 (2007) 1672–; doi:10.1021/cg0704854

data_4504397
_publ_section_title
;
 Polymeric Capsules and Honeycomb Aggregates Formed
 byp-Sulfonatocalix[6]arene with Phenanthrolinium Compounds
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1672
_journal_paper_doi               10.1021/cg0704854
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C90 H108 N8 O45 S6'
_chemical_formula_weight         2214.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.668(3)
_cell_angle_beta                 94.163(3)
_cell_angle_gamma                95.226(2)
_cell_formula_units_Z            2
_cell_length_a                   11.862(2)
_cell_length_b                   18.883(3)
_cell_length_c                   22.445(4)
_cell_measurement_reflns_used    10366
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     4955.1(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36120
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         17370
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+7.4238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                12331
_reflns_number_total             17370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0704854si20070528_081142.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        4954.9(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504397