Growth, Structures, and Properties of Li2Zn2(MoO4)3and Co-doped Li2Zn2(MoO4)3
Xue, Liping; Wang, Yongjing; Lv, Peiwen; Chen, Dagui; Lin, Zhang; Liang, Jingkui; Huang, Feng; Xie, Zhi; Crystal Growth & Design 9 (2009) 914–; doi:10.1021/cg800700h

data_4509031
_publ_section_title
;
 Growth, Structures, and Properties of Li2Zn2(MoO4)3and Co-doped
 Li2Zn2(MoO4)3
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              914
_journal_paper_doi               10.1021/cg800700h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'Co0.19 Li0.93 Mo1.5 O6 Zn0.88'
_chemical_formula_weight         315.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.0869(10)
_cell_length_b                   10.533(2)
_cell_length_c                   17.686(4)
_cell_measurement_temperature    293(2)
_cell_volume                     947.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2031
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    8.983
_exptl_absorpt_correction_T_max  0.4986
_exptl_absorpt_correction_T_min  0.3880
_exptl_crystal_density_diffrn    4.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0087(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+6.4362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1075
_reflns_number_total             1150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800700hsup1.cif
_cod_data_source_block           a
_cod_original_formula_sum        'Co0.19 Li0.93 Mo1.50 O6 Zn0.88'
_cod_database_code               4509031