Dineodymium dihydrogen α-hexamolybdoplatinate(IV) tetradecahydrate, Nd~2~[H~2~α-PtMo~6~O~24~]·14H~2~O
Lee, Uk; Joo, Hea Chung; Acta Crystallographica Section C 56 (2000) e311–e312; doi:10.1107/S0108270100009689

data_2011264
_publ_section_title
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 Dineodymium dihydrogen \a-hexamolybdoplatinate(IV) tetradecahydrate,
 Nd~2~[H~2~\a-PtMo~6~O~24~]&#x00B7;14H~2~O
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e311
_journal_page_last               e312
_journal_paper_doi               10.1107/S0108270100009689
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Nd2 [H2 Pt Mo6 O24], 14H2 O'
_chemical_formula_sum            'H30 Mo6 Nd2 O38 Pt'
_chemical_formula_weight         1697.45
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.780(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.079(2)
_cell_length_b                   10.324(4)
_cell_length_c                   15.8637(18)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      10.0
_cell_volume                     3248.6(14)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .473
_diffrn_measured_fraction_theta_max .473
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0630
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3719
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.784
_exptl_absorpt_correction_T_max  .340
_exptl_absorpt_correction_T_min  .185
_exptl_absorpt_correction_type   'numerical (Stoe, 1996)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .06
_refine_diff_density_max         2.680
_refine_diff_density_min         -2.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          .081
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^+51.4635P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .120
_reflns_number_gt                2851
_reflns_number_total             3719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0346.cif
_cod_data_source_block           I
_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^)+(0.0476P)^2^+51.4635P] 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^)+(0.0476P)^2^+51.4635P] 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        3248.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011264
_cod_database_fobs_code          2011264