Novel tungsten calix[8]arene complexesElectronic supplementary information (ESI) available: selected spectroscopic data. See http://www.rsc.org/suppdata/cc/b2/b201777f/
Gibson, Vernon C.; Redshaw, Carl; Elsegood, Mark R. J.; Chemical Communications  (2002) 1200–; doi:10.1039/b201777f

data_7114375
_publ_section_title
;
 Novel tungsten calix[8]arene complexesElectronic supplementary
 information (ESI) available: selected spectroscopic data. See
 http://www.rsc.org/suppdata/cc/b2/b201777f/
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1200
_journal_paper_doi               10.1039/b201777f
_journal_year                    2002
_chemical_formula_sum            'C94 H113 Cl4 N3 O8 W2'
_chemical_formula_weight         1922.37
_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                85.711(2)
_cell_angle_beta                 83.857(2)
_cell_angle_gamma                87.482(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6346(8)
_cell_length_b                   17.6171(11)
_cell_length_c                   21.8873(14)
_cell_measurement_reflns_used    19838
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.20
_cell_volume                     4827.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45995
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.440
_refine_diff_density_min         -5.716
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.00024(11)
_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   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         16910
_refine_ls_number_restraints     523
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+169.6872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.2675
_reflns_number_gt                13580
_reflns_number_total             16910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b201777f.txt
_cod_data_source_block           1.3MeCN
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114375