Vanadium complexes derived from oxacalix[6]arenes: structural studies and use in the ring opening homo-/co-polymerization of ε-caprolactone/δ-valerolactone and ethylene polymerization
Xing, Tian; Prior, Timothy J.; Elsegood, Mark R. J.; Semikolenova, Nina V.; Soshnikov, Igor E.; Bryliakov, Konstantin; Chen, Kai; Redshaw, Carl; Catalysis Science & Technology 11 (2021) 624–636; doi:10.1039/D0CY01979H

data_1559560
_publ_section_title
;
 Vanadium complexes derived from oxacalix[6]arenes: structural studies and
 use in the ring opening homo-/co-polymerization of
 \e-caprolactone/\d-valerolactone and ethylene polymerization
;
_journal_issue                   2
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              624
_journal_page_last               636
_journal_paper_doi               10.1039/D0CY01979H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
;
 C76 H94 N4 Na2 O11 V2, 5(C2 H3 N)
;
_chemical_formula_sum            'C86 H109 N9 Na2 O11 V2'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2020-04-22 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
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_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
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_diffrn_reflns_theta_max         27.484
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_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.281
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         19896
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0988
_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^)+(0.0421P)^2^+23.1004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13923
_reflns_number_total             19896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy01979h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1559560--1559566.cif.'
_cod_database_code               1559560
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.962
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_shelx_res_checksum              59259