Hydrogen-bonded arrays of a ytterbium(iii) p-sulfonatocalix[6]arene complex
Atwood, Jerry L.; Dalgarno, Scott J.; Hardie, Michaele J.; Raston, Colin L.; New Journal of Chemistry 28 (2004) 326–; doi:10.1039/b311288h

data_7050222
_publ_section_title
;
 Hydrogen-bonded arrays of a ytterbium(iii) p-sulfonatocalix[6]arene
 complex
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              326
_journal_paper_doi               10.1039/b311288h
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety         'C67 H95 N5 O49 S6 Yb2'
_chemical_formula_sum            'C67 H95 N5 O49 S6 Yb2'
_chemical_formula_weight         2292.92
_chemical_name_common            Yb[6]PyNO
_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                113.601(4)
_cell_angle_beta                 91.155(5)
_cell_angle_gamma                91.297(5)
_cell_formula_units_Z            2
_cell_length_a                   12.487(4)
_cell_length_b                   17.799(5)
_cell_length_c                   20.803(6)
_cell_measurement_temperature    173(2)
_cell_volume                     4234(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37445
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         18422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0457P)^2^+5.5208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                14123
_reflns_number_total             18422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311288h.txt
_cod_data_source_block           Yb[6]PyNOxide
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050222