5,5'-(2-Hydroxy-1,3-propandiyldiamino)bis(1-phenyl-1,3-hexanedionato-<i>O</i>,<i>O</i>')oxovanadium(IV), [VO(C~27~H~28~N~2~O~5~)]
Hope, H.; Borer, L. L.; Acta Crystallographica Section C 52 (1996) 1621–1624; doi:10.1107/S0108270196002636

data_2005151
_publ_section_title
;5,5'-(2-Hydroxy-1,3-propandiyldiamino)bis(1-phenyl-1,3-hexanedionato-<i>O</i>,<i>O</i>')oxovanadium(IV),
 [VO(C~27~H~28~N~2~O~5~)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1621
_journal_page_last               1624
_journal_paper_doi               10.1107/S0108270196002636
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[V O (C27 H28 N2 O5)]'
_chemical_formula_sum            'C27 H28 N2 O6 V'
_chemical_formula_weight         527.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                85.18(2)
_cell_angle_beta                 77.79(2)
_cell_angle_gamma                63.75(2)
_cell_formula_units_Z            2
_cell_length_a                   9.360(2)
_cell_length_b                   9.845(2)
_cell_length_c                   15.216(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    118.0(10)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1229.0(5)
_diffrn_measurement_device       'Siemens P4/R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3010
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  1.26
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type
'empirical (XABS2; Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    'H atoms included as riding (H on N free)'
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3010
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s2(F~o~^2^) + (0.0776P)^2^ + 1.33P], where
P = [Max(F~o~^2^,0) + 2F~c~^2^]/3
;
_refine_ls_wR_factor_all         0.1668
_refine_ls_wR_factor_obs         0.147
_reflns_number_observed          2285
_reflns_number_total             3010
_reflns_observed_criterion       I>2s(I)
_cod_data_source_file            mu1216.cif
_cod_data_source_block           borer
_cod_original_formula_sum        'C27 H28 N2 O6 V1'
_cod_database_code               2005151