Metal(II) Hexafluorophosphates(V) (M = Sr, Pb) Containing XeF2-Coordinated Metal Ions [M(XeF2)3](PF6)2, [Pb3(XeF2)11](PF6)6, and [Sr3(XeF2)10](PF6)6
Tina Bunič; Melita Tramšek; Evgeny Goreshnik; Gašper Tavčar; Boris Žemva; Inorganic Chemistry 46 (2007) 5276–5282; doi:10.1021/ic0702365

data_4308199
_publ_contact_author_address
;
Department of Inorganic Chemistry and Technology
Jozef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA 
;
_publ_contact_author_email       evgeny.goreshnik@ijs.si
_publ_contact_author_fax         '+38614773645 '
_publ_contact_author_name        'Goreshnik, Evgeny'
_publ_contact_author_phone       +38614773155
_publ_section_title
;
Metal(II) Hexafluorophosphates(V) (M = Sr, Pb) Containing XeF2-Coordinated
Metal Ions [M(XeF2)3](PF6)2, [Pb3(XeF2)11](PF6)6, and [Sr3(XeF2)10](PF6)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5276
_journal_page_last               5282
_journal_paper_doi               10.1021/ic0702365
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '6(F6 P), 10(F2 Xe), 3(Sr)'
_chemical_formula_sum            'F56 P6 Sr3 Xe10'
_chemical_formula_weight         2825.58
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2006-05-18T12:19:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.574(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.778(6)
_cell_length_b                   12.497(6)
_cell_length_c                   34.599(16)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.7676
_cell_volume                     5069(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_publication_material
;
        teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        SIR92 (Altomare, et. al. 1994)
;
_diffrn_measured_fraction_theta_full 0.789
_diffrn_measured_fraction_theta_max 0.681
_diffrn_measurement_device
;
        Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            7735
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    10.128
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H., 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.254
_refine_diff_density_min         -2.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+263.4496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                3235
_reflns_number_total             4609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0702365-file001_3.cif
_cod_data_source_block           '[Sr3(XeF2)10](PF6)6'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4308199