Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films
Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez; Personal Communication to COD  (2013) –; doi:

data_1512913
_publ_section_title
;
 Structurally characterized carboxylic acid modified zirconium alkoxides
 for the production of zirconium oxide thin films
;
_journal_name_full               'Personal Communication to COD'
_journal_year                    2013
_chemical_formula_sum            'C40 H86 O9 Zr2'
_chemical_formula_weight         893.53
_chemical_name_common            ' (10) Zr2(OBc)(ONep)7'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.1890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8196(8)
_cell_length_b                   19.1126(14)
_cell_length_c                   12.0740(9)
_cell_measurement_temperature    168(2)
_cell_volume                     2492.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15511
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block - cle'
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.261
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7997
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.914
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2869
_refine_ls_wR_factor_ref         0.2948
_reflns_number_gt                7092
_reflns_number_total             7997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2005-1727.cif
_cod_data_source_block           jg013m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

  Reassigning this entry as a "Personal Communication to COD", since
  it does not match any summary formula in the paper, and the compound
  (10) mentioned in the substance name is different (and assigned to
  other COD entry).

  Saulius Gra\<zulis
  2013-12-06
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1512913