LiCe~9~Mo~16~O~35~
Gougeon, Patrick; Gall, Philippe; Acta Crystallographica Section E 68 (2012) i21–i22; doi:10.1107/S160053681200801X

data_2233976
_publ_section_title
;
 LiCe~9~Mo~16~O~35~
;
_journal_coeditor_code           RU2029
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i21
_journal_page_last               i22
_journal_paper_doi               10.1107/S160053681200801X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Li Ce9 Mo16 O35'
_chemical_formula_sum            'Ce9 Li Mo16 O35'
_chemical_formula_weight         3363.06
_chemical_name_systematic
;
lithium nonacerium hexadecamolybdenum pentatridecaoxide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0953(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3000(2)
_cell_length_b                   8.63260(10)
_cell_length_c                   9.81720(10)
_cell_measurement_reflns_used    21270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      0.93
_cell_volume                     1516.46(3)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) and 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21270
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    19.656
_exptl_absorpt_correction_T_max  0.4183
_exptl_absorpt_correction_T_min  0.1899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'multi-faceted fragment'
_exptl_crystal_F_000             2954
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.334
_refine_ls_extinction_coef       0.00166(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+6.2844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0325
_reflns_number_gt                3383
_reflns_number_total             3511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2233976
_cod_database_fobs_code          2233976