A New Decavanadate with Mixed Cations, [Li(H~2~O)~4~]~2~[N(CH~3~)~4~]~4~[V~10~O~28~].4H~2~O
Zavalij, P. Y.; Chirayil, T.; Whittingham, M. S.; Pecharsky, V. K.; Jacobson, R. A.; Acta Crystallographica Section C 53 (1997) 170–171; doi:10.1107/S0108270196013480

data_2005958
_publ_section_title
;
 A New Decavanadate with Mixed Cations,
 [Li(H~2~O)~4~]~2~[N(CH~3~)~4~]~4~[V~10~O~28~].4H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              170
_journal_page_last               171
_journal_paper_doi               10.1107/S0108270196013480
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C4 H12 N)4 [Li (H2 O)4 ]2 [V10 O28],4H2 O'
_chemical_formula_moiety
'[Li (H2 O)4 ]2 [N (C H3)4 ]4 [V10 O28],4H2 O'
_chemical_formula_structural     '(V10 O28)(H2 O)12 (H12 C4 N)4 (Li)2'
_chemical_formula_sum            'C16 H72 Li2 N4 O40 V10'
_chemical_formula_weight         1484.20
_chemical_name_systematic
;
bis(lithium) tetris(tetramethylammonium) decavandadate dodecahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.991(7)
_cell_angle_beta                 99.233(9)
_cell_angle_gamma                106.523(8)
_cell_formula_units_Z            1
_cell_length_a                   11.187(1)
_cell_length_b                   11.284(1)
_cell_length_c                   11.5771(8)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1317.6(2)
_computing_cell_refinement       'Siemens P4 software'
_computing_data_collection       'Siemens P4 software'
_computing_data_reduction        'Siemens P4 software'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1995) and POLIEDRI (Pilati, 1990)'
_computing_structure_refinement  CSD
_computing_structure_solution    'CSD (Akselrud et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9831
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .65
_refine_diff_density_min         -.6
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_hydrogen_treatment    'refall except those of water'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6160
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          6160
_reflns_number_total             9413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1131.cif
_cod_data_source_block           litmadec
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001F^2^]' 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^(F)+0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1317.7(2)
_cod_original_formula_sum        'C16 H72 N4 O40 Li2 V10'
_cod_database_code               2005958