CO<sub>2</sub> activation by permethylpentalene amido zirconium complexes.
Hamilton, Elizabeth A.; Kilpatrick, Alexander F. R.; Turner, Zoë R; Fraser, Duncan A. X.; Buffet, Jean-Charles; O'Hare, Dermot; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4494–4498; doi:10.1039/d1dt00770j

data_7706993
_publ_section_title
;
 CO<sub>2</sub> activation by permethylpentalene amido zirconium
 complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4494
_journal_page_last               4498
_journal_paper_doi               10.1039/d1dt00770j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C21 H29 N Zr'
_chemical_formula_sum            'C21 H29 N Zr'
_chemical_formula_weight         386.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.7980(10)
_cell_angle_beta                 92.9060(10)
_cell_angle_gamma                105.1750(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1033(2)
_cell_length_b                   8.7177(2)
_cell_length_c                   13.9689(4)
_cell_measurement_reflns_used    45278
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      5.1
_cell_volume                     939.73(4)
_computing_cell_refinement       'COLLECT (Nonius)'
_computing_data_collection       DENZO/SCALEPACK
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)and Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26527
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         5.143
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.98710
_exptl_absorpt_correction_T_min  0.91640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_preparation       'synthesis as described'
_exptl_crystal_recrystallization_method
'grown by slow evapouration of a concentrated benzene solution at RT'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0481P)^2^+0.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3665
_reflns_number_total             4290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00770j2.cif
_cod_data_source_block           EH020
_cod_depositor_comments
'Adding full bibliography for 7706993--7706996.cif.'
_cod_database_code               7706993
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              48080
_shelx_hkl_checksum              9045