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_7028787
_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            'C28 H58 N6 O2 Zr'
_chemical_formula_weight         602.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.737(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7484(11)
_cell_length_b                   9.6640(3)
_cell_length_c                   30.8841(15)
_cell_measurement_reflns_used    6969
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.91
_cell_volume                     6670.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.35.11, Oxford Diffraction'
_computing_data_collection       'CrysAlisPro 1.171.35.11, Oxford Diffraction'
_computing_data_reduction        'CrysAlisPro 1.171.35.11, Oxford Diffraction'
_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      112(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '509 images at 1.0 deg. in \w and 50sec'
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            50110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abspack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         14891
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0323P)^2^+1.3593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                9258
_reflns_number_total             14891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52335g.txt
_cod_data_source_block           cvd396
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7028787