Hexaaquadisodium hexakis(tetramethylammonium) bis[bis(3-acetylamino-4-hydroxyphenylarsonato)aquaoctadecaoxohexamolybdate] decahydrate: [Na~2~(H~2~O)~6~][(CH~3~)~4~N]~6~[Mo~6~(C~8~H~8~AsNO~5~)~2~O~18~(H~2~O)]~2~.10H~2~O
You, X.-Z.; Li, H.-L.; Yu, K.-B.; Li, L.; Acta Crystallographica Section C 49 (1993) 1300–1303; doi:10.1107/S010827019201360X

data_2001509
_publ_section_title
;Hexaaquadisodium hexakis(tetramethylammonium)
 bis[bis(3-acetylamino-4-hydroxyphenylarsonato)aquaoctadecaoxohexamolybdate]
 decahydrate:
 [Na~2~(H~2~O)~6~][(CH~3~)~4~N]~6~[Mo~6~(C~8~H~8~AsNO~5~)~2~O~18~(H~2~O)]~2~.10H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1300
_journal_page_last               1303
_journal_paper_doi               10.1107/S010827019201360X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C56 H140 As4 Mo12 N10 Na2 O74'
_chemical_formula_weight         3634.7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                97.26(2)
_cell_angle_beta                 103.03(2)
_cell_angle_gamma                89.84(2)
_cell_formula_units_Z            1
_cell_length_a                   11.244(3)
_cell_length_b                   12.775(2)
_cell_length_c                   21.050(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     2921.2(12)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8324
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_type
;
none (Lorentz-polarization corrections were applied)
;
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1796
_refine_diff_density_max         .994
_refine_diff_density_min         -.924
_refine_ls_extinction_coef       .00034
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.365
_refine_ls_hydrogen_treatment
;All H atoms calculated as idealized contributions
(C-H = 0.96 \%A)
;
_refine_ls_number_parameters     746
_refine_ls_number_reflns         5165
_refine_ls_R_factor_obs          .0380
_refine_ls_shift/esd_max         -.140
_refine_ls_structure_factor_coef 'F (block-diagonal least squares)'
_refine_ls_weighting_details
'w = [\s^2^(F)+0.0004F^2^]^-1^[1-exp{-5(sin\q/\l)^2^}]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0397
_reflns_number_observed          5165
_reflns_number_total             8156
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            li1006.cif
_cod_data_source_block           li1006a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F)+0.0004F^2^]^-1^[1-exp{-5(sin\q/\l)^2^}]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w =
[\s^2^(F)+0.0004F^2^]^-1^[1-exp{-5(sin\q/\l)^2^}]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2921.0(10)
_cod_database_code               2001509