Na~2~[(μ-<i>N</i>,<i>N</i>'-C~10~H~12~N~2~O~8~)(μ-O)(μ-S)Mo~2~O~2~].2H~2~O
Valente, Edward J.; Zubkowski, Jeffrey D.; Hicks, Kenneth W.; Acta Crystallographica Section C 54 (1998) 1265–1268; doi:10.1107/S0108270198003163

data_2007622
_publ_section_title
Na~2~[(\m-<i>N</i>,<i>N</i>'-C~10~H~12~N~2~O~8~)(\m-O)(\m-S)Mo~2~O~2~].2H~2~O
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1265
_journal_page_last               1268
_journal_paper_doi               10.1107/S0108270198003163
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na2 [Mo2 O3 S1 (C10 H12 N2 O8)], 2H2 O1'
_chemical_formula_moiety         'Na2 , C10 H12 Mo2 N2 O11 S , 2(H2 O)'
_chemical_formula_sum            'C10 H16 Mo2 N2 Na2 O13 S'
_chemical_formula_weight         642.17
_chemical_name_systematic
;
 Sodium ethylenediamminetetraacetato \m-oxo-\m-sulfido bisoxomolybdenum(V)
 dihydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.059(3)
_cell_length_b                   7.862(2)
_cell_length_c                   21.828(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      18
_cell_volume                     1883.0(8)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK in P3'
_computing_molecular_graphics    'XP in P3'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device_type  'Siemens P3'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7149
_diffrn_reflns_theta_full        42.48
_diffrn_reflns_theta_max         42.48
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        -0.01(2)
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   'refined from \DF (Blessing, 1995)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         '1.44 e \%A^-3^ (0.91\%A from Mo1)'
_refine_diff_density_min         '-1.53 e \%A^-3^ (0.58\%A from Mo1)'
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.788
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment
'H atoms riding, water H atoms not found or calculated'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.047
_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^)+(0.0570P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                3893
_reflns_number_total             6973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1115.cif
_cod_data_source_block           fr1115
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0570P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0570P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2007622