Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters
Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.; Acta Crystallographica Section B 59 (2003) 472–478; doi:10.1107/S0108768103011194

data_2103927
_publ_section_title
;
 Structural trends and the electronic structure of the rare-earth
 oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and
 Gd) containing chains of bioctahedral Mo~10~ clusters
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              472
_journal_page_last               478
_journal_paper_doi               10.1107/S0108768103011194
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Mo5 O8 Sm'
_chemical_formula_weight         758.05
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.6643(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5620(2)
_cell_length_b                   9.0197(2)
_cell_length_c                   9.9226(2)
_cell_measurement_reflns_used    6858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.78
_cell_measurement_theta_min      2.91
_cell_volume                     637.32(3)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND(Bergerhoff, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15935
_diffrn_reflns_theta_full        37.75
_diffrn_reflns_theta_max         37.75
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    18.615
_exptl_absorpt_correction_T_max  0.5126
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
r.h. blessing, acta cryst. (1995), a51, 33-38
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.494
_refine_diff_density_min         -2.892
_refine_ls_extinction_coef       0.00439(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2569
_reflns_number_total             3395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na5000.cif
_cod_data_source_block           SmMo5O8
_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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'Sm Mo5 O8'
_cod_database_code               2103927