Piperazinium aquabis(oxalato)oxidovanadate(IV) dihydrate
Aghabozorg, Hossein; Motyeian, Elham; Aghajani, Zahra; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 63 (2007) m1754–m1755; doi:10.1107/S1600536807023616

data_2213739
_publ_contact_author_address
;
Department of Chemistry, Teacher Training University,
49 Mofateh Avenue 15614,
 Tehran, Iran
;
_publ_contact_author_email       haghabozorg@yahoo.com
_publ_contact_author_name        'Hossein Aghabozorg'
_publ_section_title
;
 Piperazinium aquabis(oxalato)oxidovanadate(IV) dihydrate
;
_journal_coeditor_code           CV2241
_journal_date_accepted           2007-05-14
_journal_date_recd_electronic    2007-04-30
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1754
_journal_page_last               m1755
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807023616
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C4 H12 N2)[V (C2 O4)2 O (H2 O)], 2H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, C4 H2 O10 V 2-, 2(H2 O)'
_chemical_formula_sum            'C8 H18 N2 O12 V'
_chemical_formula_weight         385.18
_chemical_name_systematic
;
Piperazinium aquabis(oxalato)oxidovanadate(IV) dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0302(6)
_cell_length_b                   12.4995(8)
_cell_length_c                   12.4665(8)
_cell_measurement_reflns_used    3837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.89
_cell_measurement_theta_min      2.25
_cell_volume                     1455.99(16)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'omega 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16128
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0478P)^2^+0.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                3891
_reflns_number_total             4983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2241.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213739
_cod_database_fobs_code          2213739