Photoluminescent Samarium Octamolybdate
Yamase, T.; Ozeki, T.; Kawashima, I.; Acta Crystallographica Section C 51 (1995) 545–547; doi:10.1107/S0108270194012205

data_2003311
_publ_section_title
;
 Photoluminescent Samarium Octamolybdate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              545
_journal_page_last               547
_journal_paper_doi               10.1107/S0108270194012205
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Sm2 Mo8 O45 H36'
_chemical_formula_structural     'Sm2 (H2O)12 [Mo8 O27] . 6H2O'
_chemical_formula_sum            'H36 Mo8 O45 Sm2'
_chemical_formula_weight         1824.6
_chemical_name_common            'Samarium Octamolybdate'
_chemical_name_systematic
' dodecaaquasamarium octamolybdate hexahydrate'
_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                122.59(4)
_cell_angle_beta                 90.11(3)
_cell_angle_gamma                98.31(4)
_cell_formula_units_Z            1
_cell_length_a                   10.114(3)
_cell_length_b                   12.013(9)
_cell_length_c                   9.368(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      7.5
_cell_volume                     944.6(10)
_computing_data_collection       'RCRYSTAN85 (Rigaku Corporation, 1985)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Hai-Fu, 1991)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4605
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -6.7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.75
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type
;
empirical via \y scan (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.21
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.49
_refine_diff_density_min         -2.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.11
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2496
_reflns_number_total             4339
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            as1146.cif
_cod_data_source_block           samarium
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        945.0(10)
_cod_original_formula_sum        'Sm2 Mo8 O45 H36'
_cod_database_code               2003311