A novel peroxopolyoxoniobate incorporating mixed heteroatoms: [P<sub>2</sub>Se<sub>2</sub>Nb<sub>6</sub>(O<sub>2</sub>)<sub>6</sub>O<sub>22</sub>]<sup>8-</sup> .
Yang, Zongfei; Mu, Qiushui; Liang, Zhijie; Ma, Pengtao; Niu, Jingyang; Wang, Jingping; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13135–13138; doi:10.1039/c9dt02860a

data_7700862
_publ_section_title
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 A novel peroxopolyoxoniobate incorporating mixed heteroatoms:
 [P<sub>2</sub>Se<sub>2</sub>Nb<sub>6</sub>(O<sub>2</sub>)<sub>6</sub>O<sub>22</sub>]<sup>8-</sup>&#x2009;.
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_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13135
_journal_page_last               13138
_journal_paper_doi               10.1039/c9dt02860a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Cs4 Nb6 O36 P2 Se2, 2(O)'
_chemical_formula_sum            'Cs4 Nb6 O38 P2 Se2'
_chemical_formula_weight         1916.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-12-28 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.043(4)
_cell_angle_beta                 103.437(4)
_cell_angle_gamma                117.660(4)
_cell_formula_units_Z            1
_cell_length_a                   10.118(2)
_cell_length_b                   10.424(3)
_cell_length_c                   11.089(3)
_cell_measurement_reflns_used    1627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.33
_cell_volume                     985.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2018 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4839
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.930
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.362
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0364 after correction.
The Ratio of minimum to maximum transmission is 0.5872.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.229
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.027
_refine_diff_density_min         -3.279
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1158P)^2^+29.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2652
_reflns_number_total             3464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02860a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7700862.cif.'
_cod_original_cell_volume        985.8(4)
_cod_database_code               7700862
_shelx_estimated_absorpt_t_max   0.351
_shelx_estimated_absorpt_t_min   0.216
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
;
_shelx_shelxl_version_number     2018/1
_olex2_submission_special_instructions 'No special instructions were received'