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_7014324
_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         'C30 H62 N6 O8 Zr2'
_chemical_formula_sum            'C30 H62 N6 O8 Zr2'
_chemical_formula_weight         817.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.557(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.545(2)
_cell_length_b                   18.251(3)
_cell_length_c                   15.208(2)
_cell_measurement_reflns_used    8411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.202
_cell_measurement_theta_min      2.091
_cell_volume                     3955.3(10)
_computing_cell_refinement       'Bruker-AXS APEX 2 Software'
_computing_data_collection       'Bruker-AXS APEX 2 Software'
_computing_data_reduction        'Bruker-AXS APEX 2 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker-AXS KAPPA APEX II 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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_interval_time  10
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_correction_T_min  0.7422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0655P)^2^+8.9025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                2829
_reflns_number_total             3477
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0DT00384K.TXT
_cod_data_source_block           sb061
_cod_original_cell_volume        3955.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014324