K~2~[MoO~3~(C~2~O~4~)]^.^H~2~O
Xing, Yong-Heng; Wang, Zuo; Xu, Ji-Qing; Li, Dong-Mei; Wang, Ren-Zhang; Bu, Wei-Ming; Ye, Ling; Xing Yan; Yong-Hua Lin; Heng-Qing Jia; Acta Crystallographica Section C 55 (1999) 521–523; doi:10.1107/S0108270198014851

data_2008433
_publ_section_title
;
 K~2~[MoO~3~(C~2~O~4~)]^.^H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              521
_journal_page_last               523
_journal_paper_doi               10.1107/S0108270198014851
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'K2 [Mo O3 (C2 O4) ].H2 O'
_chemical_formula_moiety         'K2 Mo O8 C2 H2'
_chemical_formula_structural     'K2 [Mo O3 (C2 O4) ] H2 O'
_chemical_formula_sum            'C2 H2 K2 Mo O8'
_chemical_formula_weight         328.18
_chemical_name_systematic
;
 Patassium (\m-oxo) [(oxalato)-oxomolybdate] monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Manual editing of form. cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5130(10)
_cell_length_b                   12.740(2)
_cell_length_c                   8.6800(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.72
_cell_volume                     826.7(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2047
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.953
_refine_ls_extinction_coef       0.0123(13)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         0.039
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^+1.6151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1049
_refine_ls_wR_factor_obs         0.1034
_reflns_number_observed          1361
_reflns_number_total             1454
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1220.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0673P)^2^+1.6151P] 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^)+(0.0673P)^2^+1.6151P] 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      'P 21/c'
_cod_database_code               2008433