A new ring-like arrangement of vanadyl(IV) groups bridged by monodentate alkoxides: <i>cyclo</i>-decakis(μ-cyclohexylmethanolato)pentakis[oxidovanadium(IV)]
Stinghen, Danilo; Ferreira, Janaina G.; Nunes, Giovana G.; Soares, Jaísa F.; Acta Crystallographica Section C 68 (2012) m353–m355; doi:10.1107/S0108270112045702

data_2018702
_publ_section_title
;
 A new ring-like arrangement of vanadyl(IV) groups bridged by monodentate
 alkoxides:
 <i>cyclo</i>-decakis(\m-cyclohexylmethanolato)pentakis[oxidovanadium(IV)]
;
_journal_coeditor_code           FG3279
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m353
_journal_page_last               m355
_journal_paper_doi               10.1107/S0108270112045702
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[V5 (C7 H13 O)10 O5]'
_chemical_formula_moiety         'C70 H130 O15 V5'
_chemical_formula_sum            'C70 H130 O15 V5'
_chemical_formula_weight         1466.44
_chemical_name_systematic
;
<i>cyclo</i>-Decakis(\m-cyclohexylmethanolato)pentakis[oxidovanadium(IV)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.1390(10)
_cell_angle_beta                 89.8140(10)
_cell_angle_gamma                88.4610(10)
_cell_formula_units_Z            8
_cell_length_a                   12.10150(10)
_cell_length_b                   35.8825(4)
_cell_length_c                   36.2749(4)
_cell_measurement_reflns_used    9375
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.7799
_cell_measurement_theta_min      2.4692
_cell_volume                     15710.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla <i>et al.</i>, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            311534
_diffrn_reflns_theta_full        71.18
_diffrn_reflns_theta_max         71.18
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        16
_diffrn_standards_interval_time  900
_diffrn_standards_number         549
_exptl_absorpt_coefficient_mu    5.267
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6280
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3350
_refine_ls_number_reflns         58610
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0533P)^2^+17.7549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                53657
_reflns_number_total             58610
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fg3279.cif
_cod_data_source_block           I
_cod_database_code               2018702
_cod_database_fobs_code          2018702