#------------------------------------------------------------------------------
#$Date: 2021-04-28 10:21:53 +0200 (Wed 28 de Apr de 2021) $
#$Revision: 264632 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/22/1562205.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_1562205
loop_
_publ_author_name
'Mączka, Mirosław'
'Hermanowicz, Krzysztof'
'Majchrowski, Andrzej'
'Kroenke, Łukasz'
'Pietraszko, Adam'
'Ptak, Maciej'
_publ_section_title
;
 Growth and characterization of nonlinear optical telluromolybdate CoTeMoO
 6 single crystals
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              142
_journal_page_last               148
_journal_paper_doi               10.1016/j.jssc.2014.08.023
_journal_volume                  220
_journal_year                    2014
_chemical_formula_sum            'Co Mo O6 Te'
_chemical_formula_weight         378.47
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   5.2427(10)
_cell_length_b                   5.0621(11)
_cell_length_c                   8.8464(18)
_cell_measurement_temperature    298(2)
_cell_volume                     234.78(8)
_computing_cell_refinement       'CrysAlis v171.33.42'
_computing_data_collection       'CrysAlis v171.33.42'
_computing_data_reduction        'CrysAlis v171.33.42'
_computing_molecular_graphics    'Diamond 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       CCD
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2587
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    12.237
_exptl_absorpt_correction_T_max  1.4854
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis v171.33.42'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    5.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.029
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.462
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(11)
_refine_ls_extinction_coef       0.0063(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0416
_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)+(0.0350P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                605
_reflns_number_total             621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-220-142.CIF
_cod_data_source_block           ctmort
_cod_database_code               1562205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+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
Co1 Co 1.0000 1.0000 0.47495(13) 0.0102(2) Uani 1 2 d S . .
Te1 Te 1.0000 0.5000 0.74597(6) 0.00696(11) Uani 1 2 d S . .
Mo1 Mo 1.0000 0.5000 0.19311(8) 0.00871(14) Uani 1 2 d S . .
O1 O 0.7088(11) 0.1541(11) 0.9242(7) 0.0145(12) Uani 1 1 d . . .
O2 O 0.8157(11) 0.2399(10) 0.2935(6) 0.0136(12) Uani 1 1 d . . .
O3 O 0.8239(10) 0.2795(10) 0.6085(6) 0.0101(10) Uani 1 1 d . . .
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
Co1 0.0089(4) 0.0092(5) 0.0125(6) 0.000 0.000 0.0003(9)
Te1 0.0066(2) 0.0078(2) 0.0065(2) 0.000 0.000 0.0005(4)
Mo1 0.0095(3) 0.0083(3) 0.0083(3) 0.000 0.000 -0.0049(6)
O1 0.018(2) 0.017(3) 0.009(2) 0.002(2) -0.006(2) -0.009(2)
O2 0.014(2) 0.007(2) 0.020(3) -0.001(2) 0.003(2) -0.0040(19)
O3 0.0087(19) 0.015(2) 0.007(2) -0.004(2) -0.0005(18) -0.0014(19)
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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 O3 110.1(3) 2_765 1_565
O3 Co1 O3 101.13(13) 2_765 3_656
O3 Co1 O3 101.43(12) 1_565 3_656
O3 Co1 O3 101.43(12) 2_765 4_566
O3 Co1 O3 101.13(13) 1_565 4_566
O3 Co1 O3 140.1(3) 3_656 4_566
O3 Co1 O2 81.1(2) 2_765 2_765
O3 Co1 O2 168.3(2) 1_565 2_765
O3 Co1 O2 79.3(2) 3_656 2_765
O3 Co1 O2 72.3(2) 4_566 2_765
O3 Co1 O2 168.3(2) 2_765 1_565
O3 Co1 O2 81.1(2) 1_565 1_565
O3 Co1 O2 72.3(2) 3_656 1_565
O3 Co1 O2 79.3(2) 4_566 1_565
O2 Co1 O2 88.1(3) 2_765 1_565
O3 Te1 O3 100.0(3) . 2_765
O3 Te1 O2 86.3(2) . 4_556
O3 Te1 O2 81.3(2) 2_765 4_556
O3 Te1 O2 81.3(2) . 3_656
O3 Te1 O2 86.3(2) 2_765 3_656
O2 Te1 O2 160.7(3) 4_556 3_656
O1 Mo1 O1 104.7(4) 4_556 3_656
O1 Mo1 O2 106.4(3) 4_556 2_765
O1 Mo1 O2 107.6(3) 3_656 2_765
O1 Mo1 O2 107.6(3) 4_556 .
O1 Mo1 O2 106.4(3) 3_656 .
O2 Mo1 O2 122.9(4) 2_765 .
Mo1 O2 Te1 138.3(3) . 3_646
Mo1 O2 Co1 120.2(3) . 1_545
Te1 O2 Co1 98.5(2) 3_646 1_545
Te1 O3 Co1 123.7(3) . 1_545
Te1 O3 Co1 107.3(2) . 3_646
Co1 O3 Co1 120.7(2) 1_545 3_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.061(5) 2_765
Co1 O3 2.061(5) 1_565
Co1 O3 2.162(5) 3_656
Co1 O3 2.162(5) 4_566
Co1 O2 2.233(6) 2_765
Co1 O2 2.233(6) 1_565
Te1 O3 1.892(5) .
Te1 O3 1.892(5) 2_765
Te1 O2 2.082(6) 4_556
Te1 O2 2.082(6) 3_656
Mo1 O1 1.698(5) 4_556
Mo1 O1 1.698(5) 3_656
Mo1 O2 1.859(5) 2_765
Mo1 O2 1.859(5) .
O1 Mo1 1.698(5) 3_646
O2 Te1 2.082(6) 3_646
O2 Co1 2.233(6) 1_545
O3 Co1 2.061(5) 1_545
O3 Co1 2.162(5) 3_646
