K~2~[Mo~2~O~4~(C~2~O~4~)~2~(H~2~O)~2~]·3H~2~O
Strukan, Neven; Cindrić, Marina; Kamenar, Boris; Acta Crystallographica Section C 56 (2000) 639–641; doi:10.1107/S0108270100002547

data_2010980
_publ_section_title
;
 K~2~[Mo~2~O~4~(C~2~O~4~)~2~(H~2~O)~2~]&#x00B7;3H~2~O
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              639
_journal_page_last               641
_journal_paper_doi               10.1107/S0108270100002547
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'K2 [Mo2 O4 (C2 O4)2 (H2 O)2] , 3H2O'
_chemical_formula_moiety         '2K + , C4 H4 Mo2 O14 2- , 3H2 O'
_chemical_formula_structural     'K2 (Mo2 O4 (C2 O4)2 (H2 O)2) 3(H2 O)'
_chemical_formula_sum            'C4 H10 K2 Mo2 O17'
_chemical_formula_weight         600.20
_chemical_name_systematic
;
dipotassium
di-\m-oxo-bis[aqua(oxalato-O^1^,O^2^)oxomolybdenum(III)] trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.818(9)
_cell_angle_beta                 71.050(7)
_cell_angle_gamma                85.001(9)
_cell_formula_units_Z            8
_cell_length_a                   12.2683(10)
_cell_length_b                   15.0622(17)
_cell_length_c                   18.2824(17)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     3159.7(5)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie, 1996)'
_computing_molecular_graphics
'PLUTON (Spek, 1982) and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18345
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        24.2
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.20
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .934
_refine_ls_goodness_of_fit_ref   .934
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         18254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .165
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .142
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                7507
_reflns_number_total             18254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0650P)^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^)+(0.0650P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010980
_cod_database_fobs_code          2010980