<i>catena</i>-Poly[tetrasodium [[<i>cis</i>-dioxido-<i>trans</i>-bis(sulfato-κ<i>O</i>)molybdate(VI)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>']]
Schäffer, Susan J. Cline; Berg, Rolf W.; Acta Crystallographica Section E 64 (2008) i73–; doi:10.1107/S1600536808030328

data_2220018
_publ_section_title
;<i>catena</i>-Poly[tetrasodium
 [[<i>cis</i>-dioxido-<i>trans</i>-bis(sulfato-\k<i>O</i>)molybdate(VI)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']]
;
_journal_coeditor_code           WM2186
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i73
_journal_paper_doi               10.1107/S1600536808030328
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na4 [Mo (S O4)3 O2]'
_chemical_formula_moiety         '4(Na +), Mo O14 S3 4-'
_chemical_formula_structural     'Na4 [Mo O2 (S O4)3]'
_chemical_formula_sum            'Mo Na4 O14 S3'
_chemical_formula_weight         508.08
_chemical_name_systematic
;
<i>catena</i>-Poly[tetrasodium [[<i>cis</i>-dioxido-<i>trans</i>-
bis(sulfato-\k<i>O</i>)molybdate(VI)]-\m-sulfato-\k^2^<i>O</i>:<i>O'</i>]]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4739(6)
_cell_length_b                   9.2892(7)
_cell_length_c                   15.1046(11)
_cell_measurement_reflns_used    5457
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.57
_cell_volume                     1188.97(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14125
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  691
_diffrn_standards_number         227
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details 'Flack (1983), 1205 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                2817
_reflns_number_total             2861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2186.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
;
_cod_database_code               2220018
_cod_database_fobs_code          2220018