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_7707808
_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         'F6 O6 P3 Sr, H4 N'
_chemical_formula_sum            'F6 H4 N O6 P3 Sr'
_chemical_formula_weight         408.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_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                88.861(6)
_cell_angle_beta                 87.435(6)
_cell_angle_gamma                89.323(5)
_cell_formula_units_Z            4
_cell_length_a                   7.3703(17)
_cell_length_b                   11.054(3)
_cell_length_c                   13.645(3)
_cell_measurement_reflns_used    4519
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.40
_cell_volume                     1110.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15491
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.494
_exptl_absorpt_coefficient_mu    5.388
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5541
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1154 before and 0.0452 after correction. 
The Ratio of minimum to maximum transmission is 0.7432. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0020(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   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0307P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4146
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00698c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7707807--7707810.cif.'
_cod_original_cell_volume        1110.3(4)
_cod_database_code               7707808
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 N1-H1B = N1-H1C = N1-H1D = N1-H1A
 0.95 with sigma of 0.02
 N2-H2A = N2-H2B = N2-H2C = N2-H2D
 0.95 with sigma of 0.02
 H1B-H1C = H1B-H1D = H1B-H1A = H1C-H1D = H1C-H1A = H1D-H1A
 1.57 with sigma of 0.04
 H2A-H2B = H2A-H2C = H2A-H2D = H2B-H2C = H2B-H2D = H2C-H2D
 1.57 with sigma of 0.04
 O12-F11 \\sim O12-F11A
 with sigma of 0.04
 P6-O11 \\sim P6A-O11
 with sigma of 0.02
 P6-F12 \\sim P6A-F12A
 with sigma of 0.02
 P6-O12 \\sim P6A-O12
 with sigma of 0.02
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 O11-F11 \\sim O11-F11A
 with sigma of 0.04
 O11-F12 \\sim O11-F12A
 with sigma of 0.04
 P6-F11 \\sim P6A-F11A
 with sigma of 0.02
 O12-F12 \\sim O12-F12A
 with sigma of 0.04
 O5-F6A \\sim O5-F6B
 with sigma of 0.04
 P3-O6 \\sim P3A-O6
 with sigma of 0.02
 P3-F5A \\sim P3A-F5B
 with sigma of 0.02
 O5-F5A \\sim O5-F5B
 with sigma of 0.04
 P3-O5 \\sim P3A-O5
 with sigma of 0.02
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 P3-F6A \\sim P3A-F6B
 with sigma of 0.02
 O6-F5A \\sim O6-F5B
 with sigma of 0.04
 O6-F6A \\sim O6-F6B
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 N2, H2A, H2B, H2C, H2D, N1, H1A, H1B, H1C, H1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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(P3)=Sof(F5A)=Sof(F6A)=Sof(P6A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(P6)=Sof(F11)=Sof(F12)=Sof(P3A)=Sof(F5B)=Sof(F6B)=FVAR(1)
;
_shelx_res_checksum              53994
_olex2_submission_special_instructions 'No special instructions were received'