Anionic hafnium species: an active catalytic intermediate for the coupling of epoxides with CO <sub>2</sub> ?
Lalrempuia, Ralte; Underhaug, Jarl; Törnroos, Karl W.; Le Roux, Erwan; Chemical Communications 55 (2019) 7227–7230; doi:10.1039/C9CC02695A

data_1551247
_publ_section_title
;
 Anionic hafnium species: an active catalytic intermediate for the
 coupling of epoxides with CO <sub>2</sub> ?
;
_journal_issue                   50
_journal_name_full               'Chemical Communications'
_journal_page_first              7227
_journal_page_last               7230
_journal_paper_doi               10.1039/C9CC02695A
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         'C35 H52 Cl2 Hf N2 O3, C4 H10 O'
_chemical_formula_sum            'C39 H62 Cl2 Hf N2 O4'
_chemical_formula_weight         872.29
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-04-05 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5953(6)
_cell_length_b                   14.0285(5)
_cell_length_c                   17.4961(7)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.34
_cell_volume                     4049.1(3)
_computing_cell_refinement       'Bruker AXS Inc. SAINT V6.45A'
_computing_data_collection       'Bruker AXS Inc. APEX2 v2008.1-0'
_computing_data_reduction        'Bruker AXS Inc. SAINT V6.45A'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT v.2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS APEXII Pt135 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_min         1.906
_diffrn_source                   'Bruker AXS TXS Ultra Rotating Anode'
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       'thin prism'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   0.89552
_exptl_transmission_factor_min   0.74142
_refine_diff_density_max         3.521
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+2.7030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10059
_reflns_number_total             11853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02695a2.cif
_cod_data_source_block           Compound2
_cod_database_code               1551247
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              78562