#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:53:07 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707809.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_7707809
loop_
_publ_author_name
'Zhang, Wenyao'
'Jin, Wenqi'
'Cheng, Meng'
'Zhang, Ruonan'
'Yang, Zhihua'
'Pan, Shilie'
_publ_section_title
;
 From centrosymmetric to noncentrosymmetric: effect of the cation on the
 crystal structures and birefringence values of
 (NH₄)ₙ₋₂AE(PO₂F₂)ₙ
 (AE = Mg, Sr and Ba; n = 2, 3 and 4).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10206
_journal_page_last               10213
_journal_paper_doi               10.1039/d1dt00698c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Ba F4 O4 P2'
_chemical_formula_sum            'Ba F4 O4 P2'
_chemical_formula_weight         339.28
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_audit_creation_date             2021-04-24
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.04.12 svn.r67f51adf for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-05-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.4935(8)
_cell_length_b                   10.4935(8)
_cell_length_c                   26.030(4)
_cell_measurement_reflns_used    4145
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      3.05
_cell_volume                     2866.3(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8518
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0966 before and 0.0476 after correction. The Ra
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.145
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 696 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_extinction_coef       0.00058(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0374
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1614
_reflns_number_total             1658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00698c2.cif
_cod_data_source_block           22
_cod_depositor_comments
'Adding full bibliography for 7707807--7707810.cif.'
_cod_original_cell_volume        2866.2(6)
_cod_database_code               7707809
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Restrained distances
 Ba1-O1 \\sim Ba1-O1A
 with sigma of 0.02
 F1A-O2 \\sim F1B-O2
 with sigma of 0.04
 P1-F1A \\sim P1A-F1B
 with sigma of 0.02
 F1A-F2A \\sim F1B-F2B
 with sigma of 0.04
 P1-F2A \\sim P1A-F2B
 with sigma of 0.02
 F2A-O1 \\sim F2B-O1A
 with sigma of 0.04
 P1-O1 \\sim P1A-O1A
 with sigma of 0.02
 P1-O2 \\sim P1A-O2
 with sigma of 0.02
 F1A-O1 \\sim F1B-O1A
 with sigma of 0.04
 F2A-O2 \\sim F2B-O2
 with sigma of 0.04
 O1-O2 \\sim O1A-O2
 with sigma of 0.04
 Ba1-P1 \\sim Ba1-P1A
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(P1A)=Sof(F1B)=Sof(O1A)=Sof(F2B)=1-FVAR(1)
 Sof(P1)=Sof(F1A)=Sof(F2A)=Sof(O1)=FVAR(1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.56066(3) 0.26001(2) 0.21128(2) 0.02039(10) Uani 1 1 d D . . . .
P1 P 0.7171(7) 0.5771(6) 0.2668(3) 0.0296(11) Uani 0.640(13) 1 d D . P A 1
P2 P 0.52260(13) 0.17686(13) 0.35596(5) 0.0217(3) Uani 1 1 d . . . . .
F1A F 0.7753(11) 0.5465(9) 0.3176(3) 0.079(3) Uani 0.640(13) 1 d D . P A 1
F2A F 0.8356(6) 0.5799(7) 0.2332(4) 0.063(2) Uani 0.640(13) 1 d D . P A 1
F3 F 0.5255(4) 0.3213(3) 0.36089(13) 0.0451(10) Uani 1 1 d . . . . .
F4 F 0.6244(3) 0.1435(3) 0.39692(12) 0.0368(7) Uani 1 1 d . . . . .
O1 O 0.6361(15) 0.4737(13) 0.2503(7) 0.055(3) Uani 0.640(13) 1 d D . P A 1
O2 O 0.6609(4) 0.7046(3) 0.26891(13) 0.0340(9) Uani 1 1 d D . . . .
O3 O 0.5730(3) 0.1381(3) 0.30562(13) 0.0291(8) Uani 1 1 d . . . . .
O4 O 0.3982(3) 0.1284(3) 0.37318(14) 0.0296(8) Uani 1 1 d . . . . .
P1A P 0.7041(13) 0.5708(11) 0.2783(5) 0.033(2) Uani 0.360(13) 1 d D . P A 2
F1B F 0.679(2) 0.5292(14) 0.3326(4) 0.075(5) Uani 0.360(13) 1 d D . P A 2
O1A O 0.666(3) 0.471(2) 0.2434(11) 0.048(5) Uani 0.360(13) 1 d D . P A 2
F2B F 0.8479(10) 0.5788(11) 0.2810(9) 0.085(6) Uani 0.360(13) 1 d D . P A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 Ba1 O2 88.8(4) . 12_645 y
O1 Ba1 O2 85.9(4) . 2_665 y
O1 Ba1 O3 150.2(4) . 12_545 y
O1 Ba1 O3 92.2(4) . . y
O1 Ba1 O4 137.1(4) . 11 y
O1 Ba1 O4 78.2(4) . 8_554 y
O2 Ba1 O2 134.62(8) 12_645 2_665 y
O2 Ba1 O3 64.68(10) 2_665 12_545 y
O2 Ba1 O3 67.28(11) 12_645 . y
O2 Ba1 O3 114.91(11) 12_645 12_545 y
O2 Ba1 O4 134.51(11) 2_665 11 y
O2 Ba1 O4 72.38(11) 12_645 11 y
O2 Ba1 O4 97.06(11) 12_645 8_554 y
O2 Ba1 O4 125.57(10) 2_665 8_554 y
O3 Ba1 O2 67.93(11) . 2_665 y
O3 Ba1 O3 81.69(13) . 12_545 y
O3 Ba1 O4 162.01(11) . 8_554 y
O3 Ba1 O4 113.81(10) . 11 y
O4 Ba1 O3 70.57(10) 11 12_545 y
O4 Ba1 O3 114.11(10) 8_554 12_545 y
O4 Ba1 O4 66.82(12) 8_554 11 y
O1A Ba1 O2 83.1(7) . 12_645 y
O1A Ba1 O2 93.9(6) . 2_665 y
O1A Ba1 O3 158.1(7) . 12_545 y
O1A Ba1 O3 95.0(7) . . y
O1A Ba1 O4 129.5(6) . 11 y
F1A P1 Ba1 140.6(5) . 2_665 ?
F1A P1 F2A 100.3(6) . . ?
F2A P1 Ba1 114.5(4) . 2_665 ?
O1 P1 Ba1 76.5(8) . 2_665 ?
O1 P1 F1A 110.0(9) . . ?
O1 P1 F2A 109.1(8) . . ?
O1 P1 O2 117.5(9) . . ?
O2 P1 Ba1 43.1(2) . 2_665 ?
O2 P1 F1A 109.1(5) . . ?
O2 P1 F2A 109.5(5) . . ?
F3 P2 Ba1 112.90(17) . 12_545 ?
F3 P2 F4 98.8(2) . . ?
F4 P2 Ba1 144.50(15) . 12_545 ?
O3 P2 Ba1 76.85(15) . 12_545 ?
O3 P2 F3 110.1(2) . . ?
O3 P2 F4 107.6(2) . . ?
O3 P2 O4 119.7(2) . . ?
O4 P2 Ba1 46.39(15) . 12_545 ?
O4 P2 F3 109.6(2) . . ?
O4 P2 F4 108.9(2) . . ?
P2 F4 Ba1 146.1(2) . 15_554 ?
P1 O1 Ba1 161.6(11) . . ?
Ba1 O2 Ba1 107.42(12) 11_565 2_665 ?
P1 O2 Ba1 115.9(3) . 2_665 ?
P1 O2 Ba1 132.9(3) . 11_565 ?
P1A O2 Ba1 117.7(5) . 2_665 ?
P1A O2 Ba1 134.6(5) . 11_565 ?
Ba1 O3 Ba1 103.26(11) . 11 ?
P2 O3 Ba1 125.31(19) . 11 ?
P2 O3 Ba1 130.2(2) . . ?
Ba1 O4 Ba1 105.48(11) 16_444 12_545 ?
P2 O4 Ba1 111.63(19) . 12_545 ?
P2 O4 Ba1 142.7(2) . 16_444 ?
O2 P1A Ba1 41.5(4) . 2_665 ?
O2 P1A F1B 112.0(9) . . ?
O2 P1A F2B 104.9(9) . . ?
F1B P1A Ba1 116.8(9) . 2_665 ?
F1B P1A F2B 98.3(11) . . ?
O1A P1A Ba1 81.2(14) . 2_665 ?
O1A P1A O2 119.7(15) . . ?
O1A P1A F1B 109.5(15) . . ?
O1A P1A F2B 110.2(15) . . ?
F2B P1A Ba1 137.6(8) . 2_665 ?
P1A O1A Ba1 159.0(19) . . ?
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
Ba1 O1 2.586(8) . y
Ba1 O2 2.792(4) 2_665 y
Ba1 O2 2.723(4) 12_645 y
Ba1 O3 2.897(4) 12_545 y
Ba1 O3 2.772(3) . y
Ba1 O4 2.845(4) 11 y
Ba1 O4 2.805(4) 8_554 y
Ba1 O1A 2.610(13) . y
P1 F1A 1.493(8) . ?
P1 F2A 1.519(8) . ?
P1 O1 1.443(10) . ?
P1 O2 1.463(7) . ?
P2 F3 1.522(3) . ?
P2 F4 1.550(3) . ?
P2 O3 1.470(4) . ?
P2 O4 1.471(4) . ?
O2 P1A 1.496(12) . ?
P1A F1B 1.503(13) . ?
P1A O1A 1.445(16) . ?
P1A F2B 1.513(15) . ?
