Two new tin(iv)-containing phosphate fluorides with two types of Sn(iv)‒P‒O‒F frameworks and short cutoff edges
Hu, Shuaishuai; Su, Zhi; New Journal of Chemistry 43 (2019) 16127–; doi:10.1039/C9NJ04424H

data_7058818
_publ_section_title
;
 Two new tin(iv)-containing phosphate fluorides with two types of
 Sn(iv)--P--O--F frameworks and short cutoff edges
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16127
_journal_paper_doi               10.1039/C9NJ04424H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'F2 K6 O14 P4 Sn'
_chemical_formula_sum            'F2 K6 O14 P4 Sn'
_chemical_formula_weight         739.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-12 deposited with the CCDC.    2019-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.589(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.515(3)
_cell_length_b                   12.400(5)
_cell_length_c                   8.403(3)
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.426
_cell_volume                     874.8(6)
_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 0.997
_diffrn_measurement_device_type  mumerical
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4346
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    3.340
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0020(5)
_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   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0303P)^2^+0.6596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1360
_reflns_number_total             1527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04424h2.cif
_cod_data_source_block           1111
_cod_depositor_comments
'Adding full bibliography for 7058817--7058818.cif.'
_cod_database_code               7058818
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              84113