Bis(tetra-<i>n</i>-butylammonium) Bis[(methyllactato)dioxovanadate(V)] Dihydrate
Smatanová, Ivana; Marek, Jaromír; Švančárek, Peter; Schwendt, Peter; Acta Crystallographica Section C 54 (1998) 1249–1251; doi:10.1107/S0108270198003424

data_2007649
_publ_section_title
;
 Bis(tetra-<i>n</i>-butylammonium) Bis[(methyllactato)dioxovanadate(V)]
 Dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1249
_journal_page_last               1251
_journal_paper_doi               10.1107/S0108270198003424
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C16 H36 N)2 [V2 O4 (C4 H6 O3)2], 2H2 O1'
_chemical_formula_moiety         '2(C16 H36 N 1+), C8 H12 O10 V2 2-, 2(H2 O)'
_chemical_formula_sum            'C40 H88 N2 O12 V2'
_chemical_formula_weight         891.00
_chemical_name_systematic
;
[Bis((O, \m-O'methyllactato)-dioxovanadate(V))-bis(tetrabuthylammonium)]
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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.378(2)
_cell_length_b                   20.241(4)
_cell_length_c                   12.848(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      8.5
_cell_volume                     2406.7(9)
_computing_cell_refinement       'Kuma KM-4 software'
_computing_data_collection       'Kuma KM-4 software'
_computing_data_reduction        'Kuma KM-4 software'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measurement_device
;
Kuma KM-4 four-circle \k-axis diffractometer with an Oxford
Cryosystems Cryostream cooler (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       \w-2\q
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4484
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.921
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_restrained_S_obs      1.015
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.08P)^2^+2P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.133
_refine_ls_wR_factor_obs         .120
_reflns_number_observed          3412
_reflns_number_total             4217
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1343.cif
_cod_data_source_block           na1343
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.08P)^2^+2P] 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^)+(0.08P)^2^+2P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C16 H36 N 1+, C4 H6 O5 V 1-, H2 O'
_cod_original_formula_sum        'C20 H44 N O6 V'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     445.50
_cod_database_code               2007649