Nd~3~Mo~4~SiO~14~
Gougeon, P.; Gall, P.; Acta Crystallographica Section E 63 (2007) i143–i143; doi:10.1107/S1600536807024798

data_2213988
_publ_section_title
;
 Nd~3~Mo~4~SiO~14~
;
_journal_coeditor_code           WM2113
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i143
_journal_page_last               i143
_journal_paper_doi               10.1107/S1600536807024798
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Nd3 Mo4 Si O14'
_chemical_formula_moiety         'Nd 3 Mo4 Si O14'
_chemical_formula_structural     'Nd 3 (Mo4 Si O14)'
_chemical_formula_sum            'Mo4 Nd3 O14 Si'
_chemical_formula_weight         1068.56
_chemical_name_systematic
;
trineodymium silicotetramolybdate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5348(15)
_cell_length_b                   5.6159(3)
_cell_length_c                   10.8542(11)
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.01
_cell_measurement_theta_min      3.75
_cell_volume                     1068.85(15)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30670
_diffrn_reflns_theta_full        38.01
_diffrn_reflns_theta_max         38.01
_diffrn_reflns_theta_min         3.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.035
_exptl_absorpt_correction_T_max  0.7102
_exptl_absorpt_correction_T_min  0.2715
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.315
_refine_diff_density_min         -3.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.377
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+19.2566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                2619
_reflns_number_total             3131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2113.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Mo4 Nd3 O14 Si1'
_cod_database_code               2213988
_cod_database_fobs_code          2213988