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_7706995
_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         'C31 H33 N Zr'
_chemical_formula_sum            'C31 H33 N Zr'
_chemical_formula_weight         510.80
_chemical_name_common            EH055
_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
_audit_creation_date             2016-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                82.184(2)
_cell_angle_beta                 75.5580(10)
_cell_angle_gamma                70.8260(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1146(2)
_cell_length_b                   10.0804(3)
_cell_length_c                   16.0623(5)
_cell_measurement_reflns_used    4576
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     1199.67(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       DENZO/SCALEPACK
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Platinus & Capuis, 2007)
;
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9011
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         5.161
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.87197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0613P)^2^+0.1925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4022
_reflns_number_total             5456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00770j2.cif
_cod_data_source_block           eh055
_cod_depositor_comments
'Adding full bibliography for 7706993--7706996.cif.'
_cod_database_code               7706995
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C9(H9A,H9B,
 H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C16(H16), C19(H19), C15(H15), C25(H25), C31(H31),
 C21(H21), C28(H28), C30(H30), C22(H22), C23(H23), C29(H29), C18(H18), C17(H17)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'