K<sub>4</sub>(PO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>(S<sub>2</sub>O<sub>7</sub>): first fluorooxophosphorsulfate with mixed-anion [S<sub>2</sub>O<sub>7</sub>]<sup>2-</sup> and [PO<sub>2</sub>F<sub>2</sub>]<sup>-</sup> groups.
Zhang, Wenyao; Jin, Wenqi; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17658–17664; doi:10.1039/d0dt03307c

data_7706166
_publ_section_title
;
 K<sub>4</sub>(PO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>(S<sub>2</sub>O<sub>7</sub>):
 first fluorooxophosphorsulfate with mixed-anion
 [S<sub>2</sub>O<sub>7</sub>]<sup>2-</sup> and
 [PO<sub>2</sub>F<sub>2</sub>]<sup>-</sup> groups.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17658
_journal_page_last               17664
_journal_paper_doi               10.1039/d0dt03307c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'F4 K4 O11 P2 S2'
_chemical_formula_weight         534.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-09-22 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.0700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0000(10)
_cell_length_b                   7.5430(10)
_cell_length_c                   19.01000(10)
_cell_measurement_reflns_used    576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      3.14
_cell_volume                     1426.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4136
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.256
_diffrn_reflns_theta_min         2.800
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5987
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0471
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1027
_reflns_number_total             1584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03307c2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7706166
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              6172