Explorations of new second-order NLO materials in the AgI-MoVI/WVI-TeIV-O systems
Zhou, Yong; Hu, Chun-Li; Hu, Ting; Kong, Fang; Mao, Jiang-Gao; Dalton Transactions  (2009) 5747–; doi:10.1039/b903159f

data_7001696
_publ_section_title
;
 Explorations of new second-order NLO materials in the
 AgI-MoVI/WVI-TeIV-O systems
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5747
_journal_paper_doi               10.1039/b903159f
_journal_year                    2009
_chemical_formula_sum            'Ag2 Mo3 O16 Te3'
_chemical_formula_weight         1142.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.730(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.398(6)
_cell_length_b                   11.296(8)
_cell_length_c                   8.245(10)
_cell_measurement_reflns_used    495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4379
_cell_measurement_theta_min      3.0755
_cell_volume                     682.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1022
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2212
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    11.869
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Brick
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         3.284
_refine_diff_density_min         -3.238
_refine_diff_density_rms         0.696
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(9)
_refine_ls_extinction_coef       0.0080(8)
_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   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1042
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0821P)^2^+7.7208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1032
_reflns_number_total             1042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903159f.txt
_cod_data_source_block           Ag2Mo3Te3O16
_cod_original_sg_symbol_H-M      I2
_cod_database_code               7001696