Structure investigations on oxygen fluorides.
Marx, Rupert; Seppelt, Konrad; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19659–19662; doi:10.1039/c5dt02247a

data_7036381
_publ_section_title
;
 Structure investigations on oxygen fluorides.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19659
_journal_page_last               19662
_journal_paper_doi               10.1039/c5dt02247a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         F12H3O2Pd2
_chemical_formula_sum            'F12 H3 O2 Pd2'
_chemical_formula_weight         475.82
_chemical_name_common            Dioxygenyl_hexafluorido_palladate
_chemical_name_systematic
;
 Dioxygenyl trihydrogen dodecafluorido dipalladate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   refall
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.28(5)
_cell_angle_beta                 100.09(5)
_cell_angle_gamma                102.60(5)
_cell_formula_units_Z            2
_cell_length_a                   5.585(3)
_cell_length_b                   9.744(7)
_cell_length_c                   9.784(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      2.0
_cell_volume                     460.8(6)
_computing_cell_refinement       Bruker_ShELXTL
_computing_data_collection       Bruker_ShELXTL
_computing_data_reduction        Bruker_ShELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    Bruker_ShELXTL
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  Bruker_CCD
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3774
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.082
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker_2000_NT_Software_Reference_Manual
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             438
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                2306
_reflns_number_total             2557
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt02247a3.cif
_cod_data_source_block           o2pdf6
_cod_depositor_comments
'Adding full bibliography for 7036380--7036381.cif.'
_cod_original_cell_volume        460.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' F12 H3 O2 Pd2'
_cod_database_code               7036381