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_7707810
_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         '0.5(F12 Mg2 O12 P6), 2(H2 N0.5)'
_chemical_formula_sum            'F6 H4 Mg N O6 P3'
_chemical_formula_weight         345.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.411(4)
_cell_length_b                   15.201(12)
_cell_length_c                   12.681(10)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.68
_cell_volume                     1043.0(14)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3195
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         3.125
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1053 before and 0.0464 after correction. 
The Ratio of minimum to maximum transmission is 0.9037. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_description       sheet
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6738
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         695
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+2.5120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                579
_reflns_number_total             695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00698c2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7707807--7707810.cif.'
_cod_database_code               7707810
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.867
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All N(H,H) groups 
2. Restrained distances 
 N1-H1B 
 0.95 with sigma of 0.02 
 N1-H1A 
 0.95 with sigma of 0.02 
 H1A-H1B 
 1.57 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
4. Rigid body (RIGU) restrains 
 H1A, H1B, N1, H1A, H1B 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
;
_shelx_res_checksum              20358
_olex2_submission_special_instructions 'No special instructions were received'