Interaction of Co(acac)2 and Ta(OMe)5: isolation and single crystal study of the products. MII2MV2(acac)2(OMe)12, MII = Co, Ni, Zn or Mg and MV = Ta or Nb: A new class of heterometallic heteroleptic alkoxide complexes
Werndrup, Pia; Kessler, Vadim G.; Journal of the Chemical Society, Dalton Transactions  (2001) 574–; doi:10.1039/b008526j

data_7702505
_publ_section_title
;
 Interaction of Co(acac)2 and Ta(OMe)5: isolation and single crystal study
 of the products. MII2MV2(acac)2(OMe)12, MII&#x2005;=&#x2005;Co, Ni, Zn or
 Mg and MV&#x2005;=&#x2005;Ta or Nb: A new class of heterometallic
 heteroleptic alkoxide complexes
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              574
_journal_paper_doi               10.1039/b008526j
_journal_year                    2001
_chemical_formula_sum            'C22 H50 O16 Ta2 Zn2'
_chemical_formula_weight         1063.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 117.844(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9606(14)
_cell_length_b                   14.1848(17)
_cell_length_c                   12.0136(14)
_cell_measurement_reflns_used    '999 (I>10 sigma(I)('
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      1.93
_cell_volume                     1802.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART CCD 1k'
_diffrn_measurement_method       'Bruker SMART'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10983
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    7.427
_exptl_absorpt_correction_T_max  0.3182
_exptl_absorpt_correction_T_min  0.1187
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.189
_refine_diff_density_min         -3.273
_refine_diff_density_rms         '0.219 Compound 8'
_refine_ls_extinction_coef       0.00055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+68.6668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                2460
_reflns_number_total             4294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008526j.txt
_cod_data_source_block           znta0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7702505