(1-Formyl-2-naphtholato-κ^2^<i>O</i>,<i>O</i>')dioxo(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')vanadium(V) dichloromethane 0.25-solvate
Jian-Fang Dong; Lian-Zhi Li; Hui Cui; Da-Qi Wang; Tao Xu; Acta Crystallographica Section E 63 (2007) m1458–m1460; doi:10.1107/S1600536807016741

data_2213396
_publ_section_title
;(1-Formyl-2-naphtholato-\k^2^<i>O</i>,<i>O</i>')dioxo(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')vanadium(V)
 dichloromethane 0.25-solvate
;
_journal_coeditor_code           HK2217
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1458
_journal_page_last               m1460
_journal_paper_doi               10.1107/S1600536807016741
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[V (C11 H7 O2) O2 (C12 H8 N2)], 0.25C H2 Cl2'
_chemical_formula_moiety         'C23 H15 N2 O4 V1, 0.25C H2 Cl2'
_chemical_formula_sum            'C23.25 H15.5 Cl0.5 N2 O4 V'
_chemical_formula_weight         455.54
_chemical_name_systematic
;
(1-Formyl-2-naphtholato-\k^2^O,O')dioxo(1,10-phenanthroline-
\k^2^N,N')vanadium(V) dichloromethane quatersolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 90.105(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.860(2)
_cell_length_b                   7.3946(14)
_cell_length_c                   21.063(2)
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.305
_cell_measurement_theta_min      2.429
_cell_volume                     2158.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10232
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.8833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.724
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0929
_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^)+(0.1784P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.3023
_reflns_number_gt                1689
_reflns_number_total             3770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2217.cif
_cod_data_source_block           I
_cod_original_cell_volume        2158.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23.25 H15.5 Cl0.5 N2 O4 V1'
_cod_database_code               2213396
_cod_database_fobs_code          2213396