Disodium bis[μ-2-hydroxy-2-methylpropanoato(2 ‒)]-<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^;<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^2^-bis[dioxovanadate(V)] heptahydrate
Bourne, Susan A.; Cruywagen, J.J.; Kleinhorst, Angela; Acta Crystallographica Section C 55 (1999) 2002–2004; doi:10.1107/S010827019901094X

data_2009280
_publ_section_title
;Disodium bis[\m-2-hydroxy-2-methylpropanoato(2
 --)]-<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^;<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^2^-bis[dioxovanadate(V)]
 heptahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2002
_journal_page_last               2004
_journal_paper_doi               10.1107/S010827019901094X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Na2 [VO2 (C4 H6 O3 )]2 , 7H2 O'
_chemical_formula_moiety         '2Na, C8 H12 V2 O10, 7H2 O'
_chemical_formula_sum            'C8 H26 Na2 O17 V2'
_chemical_formula_weight         542.162
_chemical_melting_point_gt       623
_chemical_name_systematic
' Disodium bis(\m-2-oxo-2-methylpropanoate dioxovanadium(V) heptahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.73200(10)
_cell_length_b                   21.7160(3)
_cell_length_c                   11.2460(2)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4
_cell_volume                     2132.51(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42859
_diffrn_reflns_theta_full        31.44
_diffrn_reflns_theta_max         31.44
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing; 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0763P)^2^+1.7082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2861
_reflns_number_total             3409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha1265.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 623' was changed to
'623' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 623' was changed to
'623' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P_n_m_a
_cod_database_code               2009280
_cod_database_fobs_code          2009280