Redetermination of Mn~1.44~Mo~8~O~11~: evidence of pairwise distortion of octahedral molybdenum chains
Gall, P.; Gougeon, P.; Acta Crystallographica, Section E 62 (2006) m155–m157; doi:10.1107/S1600536806023038

data_2209680
_publ_section_title
;
Redetermination of Mn~1.44~Mo~8~O~11~: evidence of  pairwise distortion of
octahedral molybdenum chains
;
_journal_coeditor_code           WM2018
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m155
_journal_page_last               m157
_journal_paper_doi               10.1107/S1600536806023038
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Mn1.44 Mo8 O11'
_chemical_formula_structural     'Mn1.44 (Mo8 O11)'
_chemical_formula_sum            'Mn1.44 Mo8 O11'
_chemical_formula_weight         1022.63
_chemical_name_systematic
;
manganese octamolybdenum undecaoxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.900(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6971(3)
_cell_length_b                   16.9333(12)
_cell_length_c                   9.8658(8)
_cell_measurement_reflns_used    30785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.98
_cell_measurement_theta_min      3.79
_cell_volume                     948.28(11)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30855
_diffrn_reflns_theta_full        41.98
_diffrn_reflns_theta_max         41.98
_diffrn_reflns_theta_min         3.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.109
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.1811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.526
_refine_diff_density_min         -3.024
_refine_ls_extinction_coef       0.00024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0332P)^2^+2.0205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                4745
_reflns_number_total             6614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2018.cif
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209680