A combination of multiple chromophores enhances second-harmonic generation in a nonpolar noncentrosymmetric oxide: CdTeMoO6
Sangen Zhao; Xingxing Jiang; Ran He; Shu-quan Zhang; Zhihua Sun; Junhua Luo; Zheshuai Lin; Maochun Honga; Journal of Materials Chemistry C 1 (2013) 2906–2912; doi:10.1039/C3TC30151F

data_7233205
_publ_section_title
;
 A combination of multiple chromophores enhances second-harmonic
 generation in a nonpolar noncentrosymmetric oxide: CdTeMoO6
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2906
_journal_page_last               2912
_journal_paper_doi               10.1039/C3TC30151F
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'Cd Mo O6 Te'
_chemical_formula_weight         431.95
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2860(7)
_cell_length_b                   5.2860(7)
_cell_length_c                   9.0660(18)
_cell_measurement_reflns_used    785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4431
_cell_measurement_theta_min      3.8551
_cell_volume                     253.32(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1966
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         4.46
_exptl_absorpt_coefficient_mu    12.265
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    5.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.448
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0354
_reflns_number_gt                329
_reflns_number_total             338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-2906.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_exptl_crystal_corlour' was replaced with
'_exptl_crystal_colour' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7233205