Oximate-substituted zirconium alkoxides.
Baumann, Stefan O.; Puchberger, Michael; Schubert, Ulrich; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1401–1406; doi:10.1039/c0dt00384k

data_7014326
_publ_section_title
;
 Oximate-substituted zirconium alkoxides.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1401
_journal_page_last               1406
_journal_paper_doi               10.1039/c0dt00384k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C68 H132 N6 O15 Zr4, C Cl2 H2'
_chemical_formula_sum            'C69 H134 Cl2 N6 O15 Zr4'
_chemical_formula_weight         1723.60
_chemical_name_systematic
;
?
;
_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                 90.299(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8858(11)
_cell_length_b                   25.158(2)
_cell_length_c                   25.611(2)
_cell_measurement_reflns_used    8670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2865
_cell_measurement_theta_min      2.264
_cell_volume                     8302.5(12)
_computing_cell_refinement       'Bruker-AXS SAINT Software'
_computing_data_collection       'Bruker-AXS SMART Software'
_computing_data_reduction        'Bruker-AXS SAINT Software'
_computing_molecular_graphics    'Bruker-AXS SHELXTL Software'
_computing_publication_material  'Bruker-AXS SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-AXS APEX CCD Detector'
_diffrn_measurement_method       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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55967
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_time  5
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.123
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         20481
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+16.4457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                14710
_reflns_number_total             20481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0DT00384K.TXT
_cod_data_source_block           sb007
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014326