From centrosymmetric to noncentrosymmetric: effect of the cation on the crystal structures and birefringence values of (NH<sub>4</sub>)<sub><i>n</i>-2</sub>AE(PO<sub>2</sub>F<sub>2</sub>)<sub><i>n</i></sub> (AE = Mg, Sr and Ba; <i>n</i> = 2, 3 and 4).
Zhang, Wenyao; Jin, Wenqi; Cheng, Meng; Zhang, Ruonan; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10206–10213; doi:10.1039/d1dt00698c

data_7707809
_publ_section_title
;
 From centrosymmetric to noncentrosymmetric: effect of the cation on the
 crystal structures and birefringence values of
 (NH<sub>4</sub>)<sub><i>n</i>-2</sub>AE(PO<sub>2</sub>F<sub>2</sub>)<sub><i>n</i></sub>
 (AE = Mg, Sr and Ba; <i>n</i> = 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0174P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              10159
_olex2_submission_special_instructions 'No special instructions were received'