The disordered cluster compound CaMo~5~(Mo~0.38~Ti~0.62~)O~10~
Gougeon, P.; Gall, P.; Acta Crystallographica Section C 64 (2008) i30–i32; doi:10.1107/S0108270108002989

data_2016500
_publ_section_title
;
 The disordered cluster compound CaMo~5~(Mo~0.38~Ti~0.62~)O~10~
;
_journal_coeditor_code           IZ3044
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i30
_journal_page_last               i32
_journal_paper_doi               10.1107/S0108270108002989
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Ca Mo5 (Mo0.38 Ti0.62) O10'
_chemical_formula_sum            'Ca Mo5.38 O10 Ti0.62'
_chemical_formula_weight         746.06
_chemical_name_systematic
;
calcium pentamolybdenum titanium decaoxide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.97790(10)
_cell_length_b                   11.4442(2)
_cell_length_c                   15.0673(3)
_cell_measurement_reflns_used    19561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.04
_cell_measurement_theta_min      3.53
_cell_volume                     1548.09(4)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scan'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43304
_diffrn_reflns_theta_full        37.99
_diffrn_reflns_theta_max         37.99
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    9.773
_exptl_absorpt_correction_T_max  0.6979
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2717
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.900
_refine_ls_extinction_coef       0.00028(2)
_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   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0142P)^2^+4.7006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                2960
_reflns_number_total             4205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3044.cif
_cod_data_source_block           I
_cod_database_code               2016500
_cod_database_fobs_code          2016500