2,9-Dimethyl-1,10-phenanthrolinium dioxido(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
Aghabozorg, Hossein; Sadr-khanlou, Elahe; Acta Crystallographica Section E 63 (2007) m1753–m1753; doi:10.1107/S1600536807023987

data_2213824
_publ_contact_author_address
;
Department of Chemistry, Teacher Training University,Tehran, Iran
;
_publ_contact_author_email
'haghabozorg@yahoo.com; aghabozorg@saba.tmu.ac.ir'
_publ_contact_author_name        'Hossein Aghabozorg'
_publ_section_title
;
 2,9-Dimethyl-1,10-phenanthrolinium
 dioxido(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
;
_journal_coeditor_code           HK2236
_journal_date_accepted           2007-05-15
_journal_date_recd_electronic    2007-04-18
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1753
_journal_page_last               m1753
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807023987
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C14 H13 N2) [V (C7 H3 N O4) O2], H2 O'
_chemical_formula_moiety         'C14 H13 N2 +, C7 H3 N O6 V -, H2 O'
_chemical_formula_sum            'C21 H18 N3 O7 V'
_chemical_formula_weight         475.32
_chemical_name_systematic
;2,9-Dimethyl-1,10-phenanthrolinium
 dioxo(pyridine-2,6-dicarboxylato)vanadate(V)
monohydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.166(3)
_cell_angle_beta                 82.397(3)
_cell_angle_gamma                81.959(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1194(12)
_cell_length_b                   10.6843(19)
_cell_length_c                   13.480(2)
_cell_measurement_reflns_used    921
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.34
_cell_volume                     996.8(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker SMART 1000 CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7763
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.5169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3677
_reflns_number_total             4398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2236.cif
_cod_data_source_block           I
_cod_database_code               2213824
_cod_database_fobs_code          2213824