Novel β-ketoiminato complexes of zirconium: synthesis, characterization and evaluation for solution based processing of ZrO2 thin films.
Banerjee, Manish; Seidel, Rüdiger W; Winter, Manuela; Becker, Hans-Werner; Rogalla, Detlef; Devi, Anjana; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2384–2396; doi:10.1039/c3dt52335g

data_7028788
_publ_section_title
;
 Novel \b-ketoiminato complexes of zirconium: synthesis, characterization
 and evaluation for solution based processing of ZrO2 thin films.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2384
_journal_page_last               2396
_journal_paper_doi               10.1039/c3dt52335g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C32 H56 N4 O8 Zr'
_chemical_formula_weight         716.03
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2359(18)
_cell_length_b                   18.1915(15)
_cell_length_c                   10.2582(9)
_cell_measurement_reflns_used    1165
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      24.992
_cell_measurement_theta_min      2.897
_cell_volume                     3589.7(5)
_computing_cell_refinement       'CrysAlisPro Version 1.171.34.44'
_computing_data_collection       'CrysAlisPro Version 1.171.34.44'
_computing_data_reduction        'CrysAlisPro Version 1.171.34.44'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12467
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abspack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+4.0255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                1830
_reflns_number_total             3182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52335g.txt
_cod_data_source_block           cvd340
_cod_original_cell_volume        3589.7(6)
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7028788