Hexapotassium μ-Oxo-bis[(citrato)dioxomolybdenum] Dihydrate
Xing, Yong-Heng; Xu, Ji-Qing; Sun, Hao-Ran; Li, Dong-Mei; Wang, Ren-Zhang; Wang, Tie-Gang; Bu, Wei-Ming; Ye, Ling; Yang, Guang-Di; Fan, Yu-Guo; Acta Crystallographica Section C 54 (1998) 1615–1616; doi:10.1107/S0108270198006519

data_2007836
_publ_section_title
;
 Hexapotassium \m-Oxo-bis[(citrato)dioxomolybdenum] Dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1615
_journal_page_last               1616
_journal_paper_doi               10.1107/S0108270198006519
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'K6 [Mo2 O5 (C6 H4 O7)2] , 2H2 O'
_chemical_formula_moiety         'H12 C12 O21 K6 Mo2'
_chemical_formula_structural     'K6 [Mo2 O5 (C6 H4 O7)2]. 2H2 O'
_chemical_formula_sum            'C12 H12 K6 Mo2 O21'
_chemical_formula_weight         918.70
_chemical_name_systematic
;
 hexa potassium
\m-oxo-bis{[2-hydroxy-\kO-1,2,3-propanetricarboxylato(4-)-O^1^,O^2^]
dioxomolybdenum(IV)} dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.167(2)
_cell_length_b                   14.499(3)
_cell_length_c                   17.860(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.78
_cell_volume                     2630.3(10)
_computing_cell_refinement
'P4 Diffractometer Control Program and XSCANS (Siemens, 1994b)'
_computing_data_collection
'P4 Diffractometer Control Program (Siemens, 1994a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3316
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        5.51
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    'H-atom treatment: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^+21.2206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_obs         0.102
_reflns_number_observed          2191
_reflns_number_total             2566
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1274.cif
_cod_data_source_block           ka1274
_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:

'_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^)+(0.0425P)^2^+21.2206P] 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^)+(0.0425P)^2^+21.2206P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2630.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007836