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_1551245
_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         'C38 H59 Cl Hf N2 O4'
_chemical_formula_sum            'C38 H59 Cl Hf N2 O4'
_chemical_formula_weight         821.81
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,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                 110.6910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7324(16)
_cell_length_b                   13.8338(14)
_cell_length_c                   19.0436(19)
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      2.22
_cell_volume                     3877.3(7)
_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      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker TXS APEX-II Ultra Pt135CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.037
_diffrn_reflns_theta_min         1.864
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, Bruker AXS,  Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       'long prism'
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.74616
_exptl_transmission_factor_min   0.49259
_refine_diff_density_max         3.084
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         12382
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0507P)^2^+3.2935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10479
_reflns_number_total             48754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02695a2.cif
_cod_data_source_block           Compound1
_cod_database_code               1551245
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.441
_shelx_estimated_absorpt_t_max   0.712
_shelx_res_checksum              38216