Zirconium and hafnium polyhedral oligosilsesquioxane complexes – green homogeneous catalysts in the formation of bio-derived ethers via a MPV/etherification reaction cascade
Garg, Shipra; Unruh, Daniel K.; Krempner, Clemens; Catalysis Science & Technology 11 (2021) 211–218; doi:10.1039/D0CY01864C

data_1559557
_publ_section_title
;
 Zirconium and hafnium polyhedral oligosilsesquioxane complexes -- green
 homogeneous catalysts in the formation of bio-derived ethers via a
 MPV/etherification reaction cascade
;
_journal_issue                   1
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              211
_journal_page_last               218
_journal_paper_doi               10.1039/D0CY01864C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C96 H184 O28 Si14 Zr2'
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_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2020-06-10 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   24.0516(17)
_cell_length_c                   27.5739(19)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.21
_cell_volume                     13267.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_max       35
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_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.171
_diffrn_reflns_theta_min         1.477
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       cube
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     804
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+11.8542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0
_reflns_number_gt                11280
_reflns_number_total             14725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy01864c2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 1559556--1559559.cif.'
_cod_database_code               1559557
_shelx_estimated_absorpt_t_min   0.927
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_shelx_fab_checksum              36567