β-Nd~2~Mo~4~O~15~
Zhao, Dan; Li, Fei-Fei; Yao, Yu-Ming; Huan, Chang-An; Zhao, En-Xiao; Acta Crystallographica Section E 66 (2010) i85–; doi:10.1107/S1600536810048609

data_2228589
_publ_section_title
;
 \b-Nd~2~Mo~4~O~15~
;
_journal_coeditor_code           WM2425
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i85
_journal_paper_doi               10.1107/S1600536810048609
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Nd2 Mo4 O15'
_chemical_formula_sum            'Mo4 Nd2 O15'
_chemical_formula_weight         912.24
_chemical_name_systematic
;
dineodymium(III) tetramolybdate(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.916(2)
_cell_angle_beta                 83.9570(10)
_cell_angle_gamma                84.196(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4000(6)
_cell_length_b                   7.4992(6)
_cell_length_c                   11.7291(9)
_cell_measurement_reflns_used    487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.10
_cell_volume                     643.94(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1997)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1997)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1997)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2004)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \w
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3620
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    11.767
_exptl_absorpt_correction_T_max  0.5907
_exptl_absorpt_correction_T_min  0.2713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    4.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.381
_refine_diff_density_min         -2.540
_refine_ls_extinction_coef       0.0080(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+6.3644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                2268
_reflns_number_total             2390
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2425.cif
_cod_data_source_block           I
_cod_database_code               2228589
_cod_database_fobs_code          2228589