Formation of mononuclear N,O-chelate zirconium complexes by direct insertion of epoxide into tetrakis(dimethylamido)zirconium: highly promising approach for developing an ALD precursor of ZrO2 thin films
Jiang, Jianwei; Choi, Sohee; Oh, Jaehyun; Choi, Jihyun; Sun, Ho-Jung; Yoon, Sungho; Dalton Transactions  (2022) –; doi:10.1039/D1DT04207F

data_7709762
_publ_section_title
;
 Formation of mononuclear N,O-chelate zirconium complexes by direct
 insertion of epoxide into tetrakis(dimethylamido)zirconium: highly
 promising approach for developing an ALD precursor of ZrO2 thin films
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04207F
_journal_year                    2022
_chemical_formula_sum            'C16 H42 N4 O2 Zr'
_chemical_formula_weight         413.75
_chemical_properties_physical    Air-sensitive,Oxygen-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'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc296bd8
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                75.6210(10)
_cell_angle_beta                 86.3200(10)
_cell_angle_gamma                65.266(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8032(2)
_cell_length_b                   9.05680(10)
_cell_length_c                   15.4925(2)
_cell_measurement_reflns_used    10944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.0560
_cell_measurement_theta_min      5.5340
_cell_volume                     1085.63(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14033
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.130
_diffrn_reflns_theta_min         5.539
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.701
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.701
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0324
_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^)+0.3306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4357
_reflns_number_total             4560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04207f2.cif
_cod_data_source_block           YSH-Jiang-Zr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1085.63(3)
_cod_database_code               7709762
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              38908