#------------------------------------------------------------------------------
#$Date: 2023-12-11 23:20:26 +0100 (Mon 11 de Dec de 2023) $
#$Revision: 288221 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/32/7233205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233205
loop_
_publ_author_name
'Sangen Zhao'
'Xingxing Jiang'
'Ran He'
'Shu-quan Zhang'
'Zhihua Sun'
'Junhua Luo'
'Zheshuai Lin'
'Maochun Honga'
_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/[σ²(Fo²)+(0.0202P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd3 Cd 0.5000 0.5000 0.5000 0.00943(14) Uani 1 4 d S . .
Te2 Te 1.0000 0.5000 0.24243(4) 0.00743(13) Uani 1 4 d S . .
O2 O 0.3197(5) 0.1803(5) 0.0701(5) 0.0161(9) Uani 1 2 d S . .
O3 O 0.7179(5) 0.2179(5) 0.2872(5) 0.0125(8) Uani 1 2 d S . .
O1 O 0.1910(6) 0.3090(6) 0.3769(4) 0.0137(8) Uani 1 2 d S . .
Mo1 Mo 0.5000 0.0000 0.18599(6) 0.00812(14) Uani 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd3 0.00836(18) 0.00836(18) 0.0116(2) 0.000 0.000 0.000
Te2 0.00848(16) 0.00848(16) 0.0053(2) 0.000 0.000 0.0009(4)
O2 0.0184(13) 0.0184(13) 0.011(2) 0.0030(14) -0.0030(14) 0.0037(17)
O3 0.0121(12) 0.0121(12) 0.013(2) -0.0015(13) -0.0015(13) -0.0046(17)
O1 0.0137(11) 0.0137(11) 0.014(2) 0.0077(12) -0.0077(12) -0.0032(18)
Mo1 0.00856(18) 0.00856(18) 0.0072(3) 0.000 0.000 -0.0029(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd3 O1 119.65(18) . 3_665
O1 Cd3 O1 104.63(8) . 4_656
O1 Cd3 O1 104.63(8) 3_665 4_656
O1 Cd3 O1 104.63(8) . 2_566
O1 Cd3 O1 104.63(8) 3_665 2_566
O1 Cd3 O1 119.65(18) 4_656 2_566
O1 Te2 O1 99.0(3) 1_655 3_665
O1 Te2 O3 82.95(8) 1_655 3_765
O1 Te2 O3 82.95(8) 3_665 3_765
O1 Te2 O3 82.95(8) 1_655 .
O1 Te2 O3 82.95(8) 3_665 .
O3 Te2 O3 158.2(2) 3_765 .
Mo1 O3 Te2 139.7(2) . .
Te2 O1 Cd3 118.51(11) 1_455 .
Te2 O1 Cd3 118.51(11) 1_455 5_456
Cd3 O1 Cd3 114.58(17) . 5_456
O2 Mo1 O2 104.1(3) 3_655 .
O2 Mo1 O3 107.57(9) 3_655 .
O2 Mo1 O3 107.57(9) . .
O2 Mo1 O3 107.57(9) 3_655 3_655
O2 Mo1 O3 107.57(9) . 3_655
O3 Mo1 O3 121.2(2) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd3 O1 2.221(2) .
Cd3 O1 2.221(2) 3_665
Cd3 O1 2.221(2) 4_656
Cd3 O1 2.221(2) 2_566
Te2 O1 1.877(4) 1_655
Te2 O1 1.877(4) 3_665
Te2 O3 2.148(4) 3_765
Te2 O3 2.148(4) .
O2 Mo1 1.709(4) .
O3 Mo1 1.869(4) .
O1 Te2 1.877(4) 1_455
O1 Cd3 2.221(2) 5_456
Mo1 O2 1.709(4) 3_655
Mo1 O3 1.869(4) 3_655
