Coordination behavior of bis-phenolate saturated and unsaturated N-heterocyclic carbene ligands to zirconium: reactivity and activity in the copolymerization of cyclohexene oxide with CO2
Lalrempuia, Ralte; Breivik, Frida; Törnroos, Karl W.; Le Roux, Erwan; Dalton Trans.  (2017) –; doi:10.1039/C7DT01117B

data_7043298
_publ_section_title
;
 Coordination behavior of bis-phenolate saturated and unsaturated
 N-heterocyclic carbene ligands to zirconium: reactivity and activity in
 the copolymerization of cyclohexene oxide with CO2
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01117B
_journal_year                    2017
_chemical_formula_moiety         'C46 H78 N2 O5 Zr'
_chemical_formula_sum            'C46 H78 N2 O5 Zr'
_chemical_formula_weight         830.32
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                72.856(3)
_cell_angle_beta                 78.644(3)
_cell_angle_gamma                78.358(3)
_cell_formula_units_Z            2
_cell_length_a                   9.627(2)
_cell_length_b                   13.587(3)
_cell_length_c                   19.235(4)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.17
_cell_volume                     2329.2(9)
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_molecular_graphics
;
Mercury CSD 3.8 (Build RC2) Mercury CSD 2.0 - New Features for 
the Visualization and Investigation of Crystal Structures 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, 
P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, 
J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41, 466-470, 2008 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement
;
SHELXL-2014/7 
G.M. Sheldrick (2015) "Crystal structure refinement with
SHELXL", Acta Cryst., C71, 3-8 (Open Access)
;
_computing_structure_solution
;
SHELXT 2014/4, G.M. Sheldrick, Acta Cryst. (2015). A71, 3-8
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.172
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2012/1, Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.6670
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+1.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6171
_reflns_number_total             8211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01117b2.cif
_cod_data_source_block           Complex3
_cod_database_code               7043298
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              51058