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; Polyhedron 24 (2005) 1727–1738; doi:10.1016/j.poly.2005.05.005

data_1512910
_publ_section_title
;
 Structurally characterized carboxylic acid modified zirconium alkoxides
 for the production of zirconium oxide thin films
;
_journal_issue                   13
_journal_name_full               Polyhedron
_journal_page_first              1727
_journal_page_last               1738
_journal_paper_doi               10.1016/j.poly.2005.05.005
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C41 H86 O14 Zr3'
_chemical_formula_weight         1076.76
_chemical_name_common            '(8) Zr3(m-O)(OAc)3(ONep)7'
_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                 115.287(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.789(4)
_cell_length_b                   9.2954(16)
_cell_length_c                   27.339(5)
_cell_measurement_reflns_used    3038
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.24
_cell_volume                     5466.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0958
_diffrn_reflns_av_sigmaI/netI    0.1173
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28566
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       roundish
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.685
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                5602
_reflns_number_total             9880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2005-1727.cif
_cod_data_source_block           kp005s
_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 
;
_cod_original_cell_volume        5466.3(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512910