Syntheses, structures and characterization of noncentrosymmetric MZnPO<sub>4</sub> (M = K, NH<sub>4</sub>).
Zhao, Jiawei; Wei, Wei; Chen, Meihui; Chen, Yanna; An, Donghai; Dalton transactions (Cambridge, England : 2003) 53 (2024) 19292–19298; doi:10.1039/d4dt02530j

data_7717441
_publ_section_title
;
 Syntheses, structures and characterization of noncentrosymmetric
 MZnPO<sub>4</sub> (M = K, NH<sub>4</sub>).
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19292
_journal_page_last               19298
_journal_paper_doi               10.1039/d4dt02530j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'K1 O4 P1 Zn1'
_chemical_formula_sum            'K O4 P Zn'
_chemical_formula_weight         199.44
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_primary     dual
_audit_block_doi                 10.25505/fiz.icsd.cc2kpj3x
_audit_creation_date             2023-11-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-29 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   10.4679(3)
_cell_length_b                   10.4679(3)
_cell_length_c                   8.5012(4)
_cell_measurement_reflns_used    4498
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      3.29
_cell_volume                     806.73(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5656
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.966
_diffrn_reflns_theta_max         24.966
_diffrn_reflns_theta_min         2.247
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.388
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0802 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8378.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    3.284
_exptl_crystal_F_000             768
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.103(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         936
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0373P)^2^+4.4421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                933
_reflns_number_total             936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02530j2.cif
_cod_data_source_block           66666666
_cod_depositor_comments          'Adding full bibliography for 7717441.cif.'
_cod_original_cell_volume        806.73(6)
_cod_database_code               7717441
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.560(7)
 0.440(7)
2. Restrained distances
 P005-O4 \\sim P005-O5
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O3(0.6147) O2(0.3853) O4(0.5) O5(0.5)
;
_shelx_res_checksum              8812
_shelx_hkl_checksum              52701
_olex2_submission_special_instructions 'No special instructions were received'