Triaqua(oxalato-<i>O</i>,<i>O</i>')oxovanadium(IV) dihydrate
Belaj, Ferdinand; Basch, Angelika; Udo Muster; Acta Crystallographica Section C 56 (2000) 921–922; doi:10.1107/S0108270100006491

data_2011223
_publ_section_title
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 Triaqua(oxalato-<i>O</i>,<i>O</i>')oxovanadium(IV) dihydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              921
_journal_page_last               922
_journal_paper_doi               10.1107/S0108270100006491
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[V O (C2 O4) (H2 O)3] , 2H2 O'
_chemical_formula_moiety         '[V O (C2 O4) (H2 O)3] , 2H2 O'
_chemical_formula_sum            'C2 H10 O10 V'
_chemical_formula_weight         245.04
_chemical_name_systematic
;
Triaqua(oxalato-O,O')oxovanadium(IV) dihydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.152(2)
_cell_length_b                   8.806(3)
_cell_length_c                   14.004(4)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.14
_cell_measurement_theta_min      3.68
_cell_volume                     877.8(5)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Stoe 4-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_av_sigmaI/netI    .030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3570
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        .2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'intense blue'
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .590
_refine_diff_density_min         -.355
_refine_ls_extinction_coef       .038(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .081
_reflns_number_gt                2268
_reflns_number_total             2555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1392.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.1639P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.1639P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011223
_cod_database_fobs_code          2011223