Bis(dabconium) vanadium arsenate octahydrate, (N~2~C~6~H~14~)~2~[V~4~As~6~O~30~H~6~]·8H~2~O
Bremner, Colin A.; Harrison, William T. A.; Acta Crystallographica Section E 58 (2002) m319–m321; doi:10.1107/S1600536802009546

data_2201513
_publ_section_title
;
 Bis(dabconium) vanadium arsenate octahydrate,
 (N~2~C~6~H~14~)~2~[V~4~As~6~O~30~H~6~]&#x00B7;8H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m319
_journal_page_last               m321
_journal_paper_doi               10.1107/S1600536802009546
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C6 H14 N2)2 [V4 As6 O30 H6], 8H2 O'
_chemical_formula_moiety         '(C6 H14 N2)2, V4 As6 O30 H6, 8H2 O'
_chemical_formula_sum            'C12 H50 As6 N4 O38 V4'
_chemical_formula_weight         1511.82
_chemical_melting_point          'decomposes before melting'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.546(2)
_cell_angle_beta                 101.557(2)
_cell_angle_gamma                114.193(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6824(5)
_cell_length_b                   11.0733(7)
_cell_length_c                   11.8967(7)
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.05
_cell_volume                     1121.17(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7764
_diffrn_reflns_theta_full        30.21
_diffrn_reflns_theta_max         30.21
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.316
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.818
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0410P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                4987
_reflns_number_total             6021
_reflns_threshold_expression     I>2\s()'
_cod_data_source_file            mg6010.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 

2019-10-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1121.16(11)
_cod_original_formula_sum        'C6 H25 As3 N2 O19 V2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     755.91
_cod_database_code               2201513
_cod_database_fobs_code          2201513