Redetermination of Zn~2~Mo~3~O~8~
Cuny, Jerome; Gougeon, Patrick; Gall, Philippe; Acta Crystallographica Section E 65 (2009) i51–; doi:10.1107/S1600536809021928

data_2222487
_publ_section_title
;
 Redetermination of Zn~2~Mo~3~O~8~
;
_journal_coeditor_code           WM2235
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i51
_journal_paper_doi               10.1107/S1600536809021928
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Zn2 Mo3 O8'
_chemical_formula_structural     'Zn2 (Mo3 O8)'
_chemical_formula_sum            'Mo3 O8 Zn2'
_chemical_formula_weight         546.56
_chemical_name_systematic
;
dizinc trimolybdenum(IV) octaoxide
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.7816(2)
_cell_length_b                   5.7816(2)
_cell_length_c                   9.9345(3)
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.97
_cell_measurement_theta_min      0.93
_cell_volume                     287.589(17)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8536
_diffrn_reflns_theta_full        43.97
_diffrn_reflns_theta_max         43.97
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    14.590
_exptl_absorpt_correction_T_max  0.1574
_exptl_absorpt_correction_T_min  0.0479
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.058
_refine_ls_abs_structure_details 'Flack (1983), 322 Friedel pairs'
_refine_ls_abs_structure_Flack   0.155(15)
_refine_ls_extinction_coef       0.0306(13)
_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   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0133
_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^)+(0.0117P)^2^+0.2665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0293
_reflns_number_gt                778
_reflns_number_total             790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2235.cif
_cod_data_source_block           I
_cod_database_code               2222487
_cod_database_fobs_code          2222487