Di-μ-oxido-bis[(4-formyl-2-methoxyphenolato-κ<i>O</i>^1^)oxido(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')vanadium(V)]
Guo, Zhenghua; Li, Lianzhi; Xu, Tao; Li, Jinghong; Acta Crystallographica Section E 65 (2009) m1114–; doi:10.1107/S1600536809032516

data_2223120
_publ_section_title
Di-\m-oxido-bis[(4-formyl-2-methoxyphenolato-\k<i>O</i>^1^)oxido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')vanadium(V)]
_journal_coeditor_code           HY2219
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1114
_journal_paper_doi               10.1107/S1600536809032516
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[V2 (C8 H7 O3)2 O4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C40 H30 N4 O10 V2'
_chemical_formula_sum            'C40 H30 N4 O10 V2'
_chemical_formula_weight         828.56
_chemical_name_systematic
;Di-\m-oxido-bis[(4-formyl-2-methoxyphenolato-\k<i>O</i>^1^)oxido(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')vanadium(V)]
;
_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           SHELXL-97
_cell_angle_alpha                80.097(2)
_cell_angle_beta                 65.6720(10)
_cell_angle_gamma                71.5350(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3453(18)
_cell_length_b                   9.786(2)
_cell_length_c                   11.090(3)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.842
_cell_measurement_theta_min      2.533
_cell_volume                     875.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4641
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.8838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.815
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+0.2207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                2372
_reflns_number_total             3038
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2219.cif
_cod_data_source_block           I
_cod_database_code               2223120
_cod_database_fobs_code          2223120