#------------------------------------------------------------------------------
#$Date: 2019-08-27 09:07:12 +0200 (mar 27 de ago de 2019) $
#$Revision: 217740 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/34/7233480.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_7233480
loop_
_publ_author_name
'Min Zhang'
'Shilie Pan'
'Zhihua Yang'
'Ying Wang'
'Xin Su'
'Yun Yang'
'Zhenjun Huang'
'Shujuan Han'
'Kenneth R. Poeppelmeier'
_publ_section_title
;
 BaClBF4: a new noncentrosymmetric pseudo-Aurivillius type material with
 transparency range from deep UV to middle IR and a high laser damage
 threshold
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4740
_journal_page_last               4745
_journal_paper_doi               10.1039/C3TC30581C
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'B Ba Cl F4'
_chemical_formula_weight         259.60
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   none
_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                   5.228(3)
_cell_length_b                   9.351(5)
_cell_length_c                   4.734(3)
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.18
_cell_volume                     231.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1427
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    9.109
_exptl_absorpt_correction_T_max  0.5795
_exptl_absorpt_correction_T_min  0.3036
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.590
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_coef       0.105(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         583
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0178
_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)+(0.0188P)²+0.1086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                568
_reflns_number_total             583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-4740.cif
_cod_data_source_block           1111
_cod_original_sg_symbol_H-M      Pmn21
_cod_database_code               7233480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, 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
Ba1 Ba 1.0000 0.70204(3) -0.0223 0.01399(16) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.51853(14) -0.0151(8) 0.0162(3) Uani 1 2 d S . .
B1 B 0.5000 0.8673(8) 0.4030(16) 0.0204(18) Uani 1 2 d S . .
F1 F 0.5000 0.8561(5) 0.1041(11) 0.0309(10) Uani 1 2 d S . .
F2 F 1.2811(6) 0.7988(2) 0.468(4) 0.0336(10) Uani 1 1 d . . .
F3 F 0.5000 1.0085(3) 0.477(3) 0.0344(9) 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
Ba1 0.0150(2) 0.01226(19) 0.0147(2) -0.0003(4) 0.000 0.000
Cl1 0.0153(5) 0.0159(5) 0.0175(6) 0.0040(18) 0.000 0.000
B1 0.024(3) 0.016(3) 0.021(5) -0.001(2) 0.000 0.000
F1 0.038(3) 0.032(2) 0.023(2) 0.0003(18) 0.000 0.000
F2 0.0242(15) 0.0291(13) 0.047(3) -0.004(3) -0.014(5) -0.0081(9)
F3 0.0378(19) 0.0153(16) 0.050(2) -0.008(6) 0.000 0.000
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
F3 Ba1 F2 71.8(3) 2_674 .
F3 Ba1 F2 71.8(3) 2_674 4_755
F2 Ba1 F2 61.1(4) . 4_755
F3 Ba1 F2 72.2(3) 2_674 4_754
F2 Ba1 F2 144.00(9) . 4_754
F2 Ba1 F2 107.79(10) 4_755 4_754
F3 Ba1 F2 72.2(3) 2_674 1_554
F2 Ba1 F2 107.79(10) . 1_554
F2 Ba1 F2 144.00(9) 4_755 1_554
F2 Ba1 F2 59.4(3) 4_754 1_554
F3 Ba1 F1 61.77(11) 2_674 1_655
F2 Ba1 F1 42.1(3) . 1_655
F2 Ba1 F1 97.51(16) 4_755 1_655
F2 Ba1 F1 116.15(12) 4_754 1_655
F2 Ba1 F1 65.8(2) 1_554 1_655
F3 Ba1 F1 61.77(11) 2_674 .
F2 Ba1 F1 97.51(16) . .
F2 Ba1 F1 42.1(3) 4_755 .
F2 Ba1 F1 65.8(2) 4_754 .
F2 Ba1 F1 116.15(12) 1_554 .
F1 Ba1 F1 118.34(17) 1_655 .
F3 Ba1 Cl1 131.4(3) 2_674 2_664
F2 Ba1 Cl1 143.94(10) . 2_664
F2 Ba1 Cl1 143.94(10) 4_755 2_664
F2 Ba1 Cl1 65.96(18) 4_754 2_664
F2 Ba1 Cl1 65.96(18) 1_554 2_664
F1 Ba1 Cl1 117.43(9) 1_655 2_664
F1 Ba1 Cl1 117.43(9) . 2_664
F3 Ba1 Cl1 123.28(3) 2_674 .
F2 Ba1 Cl1 126.0(3) . .
F2 Ba1 Cl1 74.82(12) 4_755 .
F2 Ba1 Cl1 76.24(11) 4_754 .
F2 Ba1 Cl1 126.2(2) 1_554 .
F1 Ba1 Cl1 167.27(10) 1_655 .
F1 Ba1 Cl1 62.60(10) . .
Cl1 Ba1 Cl1 69.19(4) 2_664 .
F3 Ba1 Cl1 123.28(3) 2_674 1_655
F2 Ba1 Cl1 74.82(12) . 1_655
F2 Ba1 Cl1 126.0(3) 4_755 1_655
F2 Ba1 Cl1 126.2(2) 4_754 1_655
F2 Ba1 Cl1 76.24(11) 1_554 1_655
F1 Ba1 Cl1 62.60(10) 1_655 1_655
F1 Ba1 Cl1 167.27(10) . 1_655
Cl1 Ba1 Cl1 69.19(4) 2_664 1_655
Cl1 Ba1 Cl1 113.42(6) . 1_655
F3 Ba1 Cl1 130.8(3) 2_674 2_665
F2 Ba1 Cl1 66.1(2) . 2_665
F2 Ba1 Cl1 66.1(2) 4_755 2_665
F2 Ba1 Cl1 144.66(8) 4_754 2_665
F2 Ba1 Cl1 144.66(8) 1_554 2_665
F1 Ba1 Cl1 99.17(9) 1_655 2_665
F1 Ba1 Cl1 99.17(9) . 2_665
Cl1 Ba1 Cl1 97.85(6) 2_664 2_665
Cl1 Ba1 Cl1 68.54(4) . 2_665
Cl1 Ba1 Cl1 68.54(4) 1_655 2_665
F3 Ba1 Ba1 90.1(3) 2_674 1_556
F2 Ba1 Ba1 36.6(3) . 1_556
F2 Ba1 Ba1 36.6(3) 4_755 1_556
F2 Ba1 Ba1 144.4(2) 4_754 1_556
F2 Ba1 Ba1 144.4(2) 1_554 1_556
F1 Ba1 Ba1 78.67(10) 1_655 1_556
F1 Ba1 Ba1 78.67(10) . 1_556
Cl1 Ba1 Ba1 138.52(6) 2_664 1_556
Cl1 Ba1 Ba1 89.38(7) . 1_556
Cl1 Ba1 Ba1 89.38(7) 1_655 1_556
Cl1 Ba1 Ba1 40.67(5) 2_665 1_556
Ba1 Cl1 Ba1 111.81(8) 2_665 .
Ba1 Cl1 Ba1 111.81(8) 2_665 1_455
Ba1 Cl1 Ba1 113.42(6) . 1_455
Ba1 Cl1 Ba1 97.85(6) 2_665 2_664
Ba1 Cl1 Ba1 110.45(8) . 2_664
Ba1 Cl1 Ba1 110.45(8) 1_455 2_664
F2 B1 F2 116.3(8) 1_455 4_755
F2 B1 F3 113.7(5) 1_455 .
F2 B1 F3 113.7(5) 4_755 .
F2 B1 F1 101.1(9) 1_455 .
F2 B1 F1 101.1(9) 4_755 .
F3 B1 F1 109.1(7) . .
B1 F1 Ba1 103.35(19) . 1_455
B1 F1 Ba1 103.35(19) . .
Ba1 F1 Ba1 118.34(17) 1_455 .
B1 F2 Ba1 113.4(11) 1_655 .
B1 F2 Ba1 138.7(11) 1_655 1_556
Ba1 F2 Ba1 107.79(10) . 1_556
B1 F3 Ba1 165.3(9) . 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 F3 2.706(4) 2_674
Ba1 F2 2.892(15) .
Ba1 F2 2.892(15) 4_755
Ba1 F2 2.967(17) 4_754
Ba1 F2 2.967(17) 1_554
Ba1 F1 3.044(3) 1_655
Ba1 F1 3.044(3) .
Ba1 Cl1 3.114(3) 2_664
Ba1 Cl1 3.1272(15) .
Ba1 Cl1 3.1272(15) 1_655
Ba1 Cl1 3.165(3) 2_665
Ba1 Ba1 4.734(3) 1_556
Cl1 Ba1 3.114(3) 2_665
Cl1 Ba1 3.1272(15) 1_455
Cl1 Ba1 3.165(3) 2_664
B1 F2 1.347(7) 1_455
B1 F2 1.347(7) 4_755
B1 F3 1.366(8) .
B1 F1 1.419(8) .
F1 Ba1 3.044(3) 1_455
F2 B1 1.347(7) 1_655
F2 Ba1 2.967(17) 1_556
F3 Ba1 2.706(4) 2_675
