Redetermination of the crystal structure of β-zinc molybdate from single-crystal X-ray diffraction data
Mtioui-Sghaier, Olfa; Mendoza-Meroño, Rafael; Ktari, Lilia; Dammak, Mohamed; García-Granda, Santiago; Acta Crystallographica Section E 71 (2015) i6–i7; doi:10.1107/S205698901501186X

data_2240887
_publ_section_title
;
 Redetermination of the crystal structure of \b-zinc molybdate from
 single-crystal X-ray diffraction data
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i6
_journal_page_last               i7
_journal_paper_doi               10.1107/S205698901501186X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Mo O4 Zn'
_chemical_formula_sum            'Mo O4 Zn'
_chemical_formula_weight         225.31
_chemical_name_systematic
;
\b-Zinc molybdate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.311(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6980(3)
_cell_length_b                   5.7380(4)
_cell_length_c                   4.8960(4)
_cell_measurement_reflns_used    570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1050
_cell_measurement_theta_min      3.5710
_cell_volume                     131.980(16)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2014)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2014)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PARST
(Nardelli, 1995)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1207
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.295
_diffrn_reflns_theta_min         3.551
_exptl_absorpt_coefficient_mu    13.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Oxford Diffraction, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.670
_exptl_crystal_description       prism
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.5403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                358
_reflns_number_total             405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5159sup1.cf
_cod_data_source_block           I
_cod_database_code               2240887
_shelx_hkl_checksum              52617
_shelx_res_checksum              94401
_cod_database_fobs_code 2240887