The Inserting Host‒Guest System in [N(CH~3~)~4~]~8~[(CH~3~COO)V~22~O~54~].4.25H~2~O
Chirayil, Thomas; Zavalij, Peter Y.; Whittingham, M. Stanley; Acta Crystallographica Section C 54 (1998) 1441–1444; doi:10.1107/S0108270198006404

data_2007692
_publ_section_title
;
 The Inserting Host--Guest System in
 [N(CH~3~)~4~]~8~[(CH~3~COO)V~22~O~54~].4.25H~2~O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1441
_journal_page_last               1444
_journal_paper_doi               10.1107/S0108270198006404
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C4 H12 N)8 [V22 O54] (C2 H3 O2) , 4.25H2 O'
_chemical_formula_moiety
'8(C4 H12 N 1+) , C2 H3 O56 V22 8- , 4.25(H2 O)'
_chemical_formula_sum            'C34 H107.5 N8 O60.25 V22'
_chemical_formula_weight         2713.4
_chemical_name_systematic
' octakis-tetramethylammonium acetate,docosavanadate hydrate'
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4890(2)
_cell_length_b                   14.4890(2)
_cell_length_c                   21.5432(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.17
_cell_volume                     4522.59(11)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON97, PLUTON97 (Spek, 1990)'
_computing_publication_material  CSD
_computing_structure_refinement  CSD
_computing_structure_solution    'CSD (Akselrud et al., 1993)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens Smart CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27168
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0.6
_exptl_absorpt_coefficient_mu    2.25
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   'multiscan SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2711.3
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4991
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)^2^+0.004F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          4991
_reflns_number_total             5459
_reflns_observed_criterion       'F~o~ > 4\s(F~o~)'
_cod_data_source_file            bk1386.cif
_cod_data_source_block           TMA8V22O54
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F~o~)^2^+0.004F~o~^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(F~o~)^2^+0.004F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4522.6(2)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2007692