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_7707807
_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 F6 O6 P3, 4(H2 N0.5), F2 O2 P'
_chemical_formula_sum            'Ba F8 H8 N2 O8 P4'
_chemical_formula_weight         577.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-13
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2021-05-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.607(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.285(4)
_cell_length_b                   5.4715(17)
_cell_length_c                   19.474(6)
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.30
_cell_volume                     1508.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8865
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.110
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1156 before and 0.0276 after correction. 
The Ratio of minimum to maximum transmission is 0.8507. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6343
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00119(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2549
_reflns_number_total             3433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00698c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707807--7707810.cif.'
_cod_database_code               7707807
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All F(H,H,H,H,H,H,H,H) groups 
2. Restrained distances 
 N1-H1A = N1-H1B = N2_$2-H2A_$2 = N3_$3-H3A_$3 = N2_$2-H2B_$2 
 0.95 with sigma of 0.02 
 H3B-N3 
 0.95 with sigma of 0.02 
 N2-H2C 
 0.95 with sigma of 0.02 
 H2D-N2 
 0.95 with sigma of 0.02 
 H3A_$1-H3A = H3B_$1-H3B 
 1.57 with sigma of 0.02 
 H2D-H2C = H2B-H2A 
 1.57 with sigma of 0.02 
 H2C-H2A = H2D-H2B 
 1.57 with sigma of 0.02 
 H2B-H2C 
 1.57 with sigma of 0.02 
 H3B-H3A 
 1.57 with sigma of 0.02 
 H3A_$1-H3B 
 1.57 with sigma of 0.02 
 N2-H2A = N2-H2B = N2-H2C = N2-H2D 
 0.95 with sigma of 0.02 
 H2A-H2B = H2A-H2C = H2A-H2D = H2B-H2C = H2B-H2D = H2C-H2D 
 1.57 with sigma of 0.04 
 H2A-N2 \\sim H2B-N2 \\sim H2C-N2 \\sim H2D-N2 
 with sigma of 0.02 
3. Rigid body (RIGU) restrains 
 N2, H2A, H2B, H2C, H2D 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
;
_shelx_res_checksum              19578
_olex2_submission_special_instructions 'No special instructions were received'