Ethyleneglycol tungsten complexes of calix[6 and 8]arenes: synthesis, characterization and ROP of ε-caprolactone.
Li, Yuanzhuo; Zhao, Ke-Qing; Feng, Chun; Elsegood, Mark R. J.; Prior, Timothy J.; Sun, Xinsen; Redshaw, Carl; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13612–13619; doi:10.1039/c4dt01936a

data_7032360
_publ_section_title
;
 Ethyleneglycol tungsten complexes of calix[6 and 8]arenes: synthesis,
 characterization and ROP of \e-caprolactone.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13612
_journal_page_last               13619
_journal_paper_doi               10.1039/c4dt01936a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C74 H96 O14 W2, 2(C2 H3 N)'
_chemical_formula_sum            'C78 H102 N2 O14 W2'
_chemical_formula_weight         1659.31
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 101.4406(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   14.431(2)
_cell_length_c                   25.556(4)
_cell_measurement_reflns_used    39843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      2.15
_cell_volume                     15374(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6710
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_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.932
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_diffrn_reflns_limit_h_min       -64
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        23.741
_diffrn_reflns_theta_max         30.971
_diffrn_reflns_theta_min         1.535
_diffrn_source                   'Daresbury Laboratory Station 9.8'
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_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
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_exptl_crystal_size_min          0.030
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_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.00037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+336.0451P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22156
_reflns_number_total             27094
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_file            c4dt01936a2.cif
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_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2014-3
_shelx_res_checksum              82890