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#$Date: 2020-10-23 00:15:18 +0300 (Fri, 23 Oct 2020) $
#$Revision: 258538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518151.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_4518151
loop_
_publ_author_name
'Lin, Lin'
'Jiang, Xingxing'
'Wu, Chao'
'Li, Longhua'
'Lin, Zheshuai'
'Huang, Zhipeng'
'Humphrey, Mark G.'
'Zhang, Chi'
_publ_section_title
;
 Ba(MoO2F)2(XO3)2 (X = Se and Te): First Cases of Noncentrosymmetric
 Fluorinated Molybdenum Oxide Selenite/Tellurite Through Unary
 Substitution for Enlarging Band Gaps and Second Harmonic Generation
;
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_paper_doi               10.1021/acsami.0c15444
_journal_year                    2020
_chemical_formula_sum            'Ba F2 Mo2 O10 Se2'
_chemical_formula_weight         685.13
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A e a 2'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   12.3643(15)
_cell_length_b                   11.0325(16)
_cell_length_c                   7.2946(10)
_cell_measurement_reflns_used    1310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3888
_cell_measurement_theta_min      3.2955
_cell_volume                     995.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2416
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    13.787
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.286
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         905
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0438
_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)+(0.0258P)²+27.8710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                796
_reflns_number_total             905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c15444_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               4518151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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
Mo1 Mo 0.11998(9) 0.17663(8) 0.1518(3) 0.0118(3) Uani 1 1 d . . .
Se1 Se 0.3474(2) 0.31888(19) 0.2147(3) 0.0118(4) Uani 0.80 1 d P . .
Se1A Se 0.3493(11) 0.3218(9) 0.0833(17) 0.0198(19) Uani 0.20 1 d PU . .
O5 O 0.1376(13) 0.3240(12) -0.0522(18) 0.025(3) Uani 1 1 d U . .
O4 O 0.1022(10) 0.0847(12) 0.338(2) 0.022(3) Uani 1 1 d U . .
O1 O 0.2795(6) 0.1861(7) 0.163(2) 0.018(2) Uani 1 1 d U . .
O2 O 0.1050(10) 0.0772(11) -0.0265(18) 0.015(3) Uani 1 1 d U . .
O3 O 0.4696(6) 0.2586(7) 0.151(3) 0.0191(18) Uani 1 1 d . . .
F1 F 0.3616(11) 0.3359(8) -0.2018(16) 0.029(3) Uani 1 1 d . . .
Ba1 Ba 0.0000 0.0000 0.6526(4) 0.0155(3) Uani 1 2 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
Mo1 0.0130(5) 0.0100(5) 0.0124(5) -0.0049(9) 0.0004(8) -0.0008(4)
Se1 0.0142(9) 0.0095(8) 0.0117(8) 0.0039(7) -0.0005(8) -0.0023(7)
Se1A 0.020(2) 0.020(2) 0.020(2) 0.0004(10) 0.0001(10) 0.0002(10)
O5 0.018(7) 0.018(5) 0.039(7) 0.009(5) 0.007(5) 0.001(5)
O4 0.022(3) 0.021(3) 0.021(3) 0.0004(10) 0.0003(10) 0.0002(10)
O1 0.008(4) 0.015(4) 0.029(5) -0.005(6) 0.002(6) 0.003(3)
O2 0.015(3) 0.015(3) 0.015(3) -0.0006(10) 0.0002(10) 0.0002(10)
O3 0.013(4) 0.020(4) 0.025(4) 0.017(7) -0.004(8) 0.000(3)
F1 0.034(7) 0.007(5) 0.047(7) -0.011(4) -0.002(6) -0.003(4)
Ba1 0.0231(6) 0.0115(4) 0.0121(5) 0.000 0.000 0.0033(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
_geom_angle_publ_flag
O4 Mo1 O2 102.0(4) . . ?
O4 Mo1 O1 97.2(6) . . ?
O2 Mo1 O1 100.1(5) . . ?
O4 Mo1 O3 95.4(6) . 8_454 ?
O2 Mo1 O3 97.3(6) . 8_454 ?
O1 Mo1 O3 155.8(3) . 8_454 ?
O4 Mo1 F1 96.2(5) . 3 ?
O2 Mo1 F1 161.6(5) . 3 ?
O1 Mo1 F1 79.8(5) . 3 ?
O3 Mo1 F1 78.4(5) 8_454 3 ?
O4 Mo1 O5 169.2(5) . . ?
O2 Mo1 O5 88.3(5) . . ?
O1 Mo1 O5 83.8(6) . . ?
O3 Mo1 O5 80.1(6) 8_454 . ?
F1 Mo1 O5 73.3(4) 3 . ?
Se1A Se1 O5 171.5(11) . 3 ?
Se1A Se1 O3 73.9(11) . . ?
O5 Se1 O3 100.7(8) 3 . ?
Se1A Se1 O1 79.9(9) . . ?
O5 Se1 O1 107.2(7) 3 . ?
O3 Se1 O1 92.4(4) . . ?
Se1 Se1A O3 73.6(11) . . ?
Se1 Se1A O1 68.9(8) . . ?
O3 Se1A O1 89.1(6) . . ?
Se1 Se1A F1 176.3(13) . . ?
O3 Se1A F1 104.7(9) . . ?
O1 Se1A F1 114.5(9) . . ?
Se1 O5 Mo1 130.9(7) 3_554 . ?
Se1 O1 Se1A 31.2(4) . . ?
Se1 O1 Mo1 122.6(4) . . ?
Se1A O1 Mo1 120.1(6) . . ?
Se1 O3 Se1A 32.5(4) . . ?
Se1 O3 Mo1 133.1(6) . 8_554 ?
Se1A O3 Mo1 131.6(6) . 8_554 ?
Mo1 F1 Se1A 117.3(5) 3_554 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O4 1.707(14) . ?
Mo1 O2 1.711(13) . ?
Mo1 O1 1.976(8) . ?
Mo1 O3 1.991(8) 8_454 ?
Mo1 F1 2.069(10) 3 ?
Mo1 O5 2.214(13) . ?
Se1 Se1A 0.960(11) . ?
Se1 O5 1.711(13) 3 ?
Se1 O3 1.715(10) . ?
Se1 O1 1.730(8) . ?
Se1A O3 1.717(16) . ?
Se1A O1 1.825(14) . ?
Se1A F1 2.091(19) . ?
O5 Se1 1.711(13) 3_554 ?
O3 Mo1 1.991(8) 8_554 ?
F1 Mo1 2.069(10) 3_554 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Se1 Se1A O3 51(6) 3 . . . ?
O1 Se1 Se1A O3 -95.5(4) . . . . ?
O5 Se1 Se1A O1 147(6) 3 . . . ?
O3 Se1 Se1A O1 95.5(4) . . . . ?
O5 Se1 Se1A F1 -13(24) 3 . . . ?
O3 Se1 Se1A F1 -64(19) . . . . ?
O1 Se1 Se1A F1 -159(19) . . . . ?
O4 Mo1 O5 Se1 -173(3) . . . 3_554 ?
O2 Mo1 O5 Se1 -9.7(12) . . . 3_554 ?
O1 Mo1 O5 Se1 90.6(12) . . . 3_554 ?
O3 Mo1 O5 Se1 -107.4(12) 8_454 . . 3_554 ?
F1 Mo1 O5 Se1 171.8(15) 3 . . 3_554 ?
O5 Se1 O1 Se1A -175.2(11) 3 . . . ?
O3 Se1 O1 Se1A -73.2(11) . . . . ?
Se1A Se1 O1 Mo1 -95.3(13) . . . . ?
O5 Se1 O1 Mo1 89.5(10) 3 . . . ?
O3 Se1 O1 Mo1 -168.5(11) . . . . ?
O3 Se1A O1 Se1 72.8(11) . . . . ?
F1 Se1A O1 Se1 178.6(14) . . . . ?
Se1 Se1A O1 Mo1 104.2(12) . . . . ?
O3 Se1A O1 Mo1 177.0(10) . . . . ?
F1 Se1A O1 Mo1 -77.2(11) . . . . ?
O4 Mo1 O1 Se1 -113.0(10) . . . . ?
O2 Mo1 O1 Se1 143.4(10) . . . . ?
O3 Mo1 O1 Se1 8(2) 8_454 . . . ?
F1 Mo1 O1 Se1 -17.9(9) 3 . . . ?
O5 Mo1 O1 Se1 56.2(10) . . . . ?
O4 Mo1 O1 Se1A -149.5(10) . . . . ?
O2 Mo1 O1 Se1A 106.8(10) . . . . ?
O3 Mo1 O1 Se1A -29(2) 8_454 . . . ?
F1 Mo1 O1 Se1A -54.5(10) 3 . . . ?
O5 Mo1 O1 Se1A 19.6(10) . . . . ?
O5 Se1 O3 Se1A -173.3(9) 3 . . . ?
O1 Se1 O3 Se1A 78.7(9) . . . . ?
Se1A Se1 O3 Mo1 102.9(14) . . . 8_554 ?
O5 Se1 O3 Mo1 -70.3(13) 3 . . 8_554 ?
O1 Se1 O3 Mo1 -178.3(13) . . . 8_554 ?
O1 Se1A O3 Se1 -68.3(8) . . . . ?
F1 Se1A O3 Se1 176.6(11) . . . . ?
Se1 Se1A O3 Mo1 -107.8(15) . . . 8_554 ?
O1 Se1A O3 Mo1 -176.1(13) . . . 8_554 ?
F1 Se1A O3 Mo1 68.8(14) . . . 8_554 ?
Se1 Se1A F1 Mo1 125(19) . . . 3_554 ?
O3 Se1A F1 Mo1 61.7(9) . . . 3_554 ?
O1 Se1A F1 Mo1 -34.2(11) . . . 3_554 ?
