μ-Hydrogenarsenato-κ^2^<i>O</i>:<i>O</i>'-di-μ-oxo-κ^4^<i>O</i>:<i>O</i>-bis[oxo(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')vanadium(V)] monohydrate
Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m997–m998; doi:10.1107/S1600536807010082

data_2213065
_publ_section_title
;\m-Hydrogenarsenato-\k^2^<i>O</i>:<i>O</i>'-di-\m-oxo-\k^4^<i>O</i>:<i>O</i>-bis[oxo(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')vanadium(V)]
 monohydrate
;
_journal_coeditor_code           XU2216
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m997
_journal_page_last               m998
_journal_paper_doi               10.1107/S1600536807010082
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[V2 O4 (H As O4) (C12 H8 N2)2], H2 O'
_chemical_formula_moiety         'C24 H17 As N4 O8 V2, H2 O'
_chemical_formula_sum            'C24 H19 As N4 O9 V2'
_chemical_formula_weight         684.23
_chemical_name_systematic
;
\m-Hydrogenarsenato-\k^2^O:O'-di-\m-oxo-\k^4^O:O-bis[oxo(1,10-
phenanthroline-\k^2^N,N')vanadium(V)] monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.333(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.175(2)
_cell_length_b                   18.638(5)
_cell_length_c                   14.482(4)
_cell_measurement_reflns_used    7834
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2419.3(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'atomic coordinates from published structure'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18641
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow--green
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.24
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.050
_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^)+(0.0158P)^2^+13.118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.111
_refine_ls_wR_factor_ref         0.113
_reflns_number_gt                5151
_reflns_number_total             5517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2216.cif
_cod_data_source_block           I
_cod_original_cell_volume        2419.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213065
_cod_database_fobs_code          2213065