#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:19:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179476 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337362
loop_
_publ_author_name
'De Sio, Stéphanie M'
'Wilson, Richard E.'
_publ_section_title
;
 Structural and spectroscopic studies of fluoroprotactinates.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1750
_journal_page_last               1755
_journal_paper_doi               10.1021/ic402877a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'F7 Pa, 2(Rb)'
_chemical_formula_sum            'F7 Pa Rb2'
_chemical_formula_weight         534.94
_chemical_melting_point          ?
_chemical_name_common            'dirubidium heptafluoroprotactinate(V)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.8500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1027(12)
_cell_length_b                   6.9361(6)
_cell_length_c                   8.1467(7)
_cell_measurement_reflns_used    4409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      3.42
_cell_volume                     653.97(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       '0.5 deg w/ scans'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4409
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    38.693
_exptl_absorpt_correction_T_max  0.1202
_exptl_absorpt_correction_T_min  0.0262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.667
_refine_diff_density_min         -3.869
_refine_diff_density_rms         0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+6.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                934
_reflns_number_total             937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402877a_si_001.cif
_cod_data_source_block           Rb2PaF7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4337362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pa1 Pa 0.0000 0.02395(5) 0.2500 0.01615(16) Uani 1 2 d S
Rb1 Rb -0.32848(6) -0.00954(10) 0.11238(14) 0.02051(19) Uani 1 1 d .
F1 F 0.1706(3) 0.1171(6) 0.4847(6) 0.0224(7) Uani 1 1 d .
F2 F 0.0000 0.3411(9) 0.2500 0.0226(11) Uani 1 2 d S
F3 F -0.1102(3) -0.2158(6) 0.2101(6) 0.0223(7) Uani 1 1 d .
F4 F 0.0726(3) 0.1278(6) 0.0776(6) 0.0221(7) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pa1 0.0147(2) 0.0143(2) 0.0189(2) 0.000 0.00925(17) 0.000
Rb1 0.0186(4) 0.0174(3) 0.0234(3) 0.0005(2) 0.0108(3) 0.0000(2)
F1 0.0213(17) 0.0198(18) 0.0249(17) 0.0003(15) 0.0125(15) -0.0006(15)
F2 0.021(2) 0.017(2) 0.024(2) 0.000 0.009(2) 0.000
F3 0.0231(18) 0.0175(17) 0.0269(18) -0.0028(15) 0.0146(16) -0.0017(15)
F4 0.0238(18) 0.0187(18) 0.0242(17) -0.0012(15) 0.0138(15) -0.0044(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pa Pa -8.0334 9.2807 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 Pa1 F1 145.0(2) . 2
F1 Pa1 F3 134.95(15) . .
F1 Pa1 F3 75.82(15) 2 .
F1 Pa1 F3 75.82(15) . 2
F1 Pa1 F3 134.95(15) 2 2
F3 Pa1 F3 79.9(2) . 2
F1 Pa1 F2 72.47(12) . .
F1 Pa1 F2 72.48(12) 2 .
F3 Pa1 F2 140.03(11) . .
F3 Pa1 F2 140.03(11) 2 .
F1 Pa1 F4 91.44(14) . 2
F1 Pa1 F4 77.54(14) 2 2
F3 Pa1 F4 78.40(15) . 2
F3 Pa1 F4 133.31(15) 2 2
F2 Pa1 F4 71.56(11) . 2
F1 Pa1 F4 77.54(14) . .
F1 Pa1 F4 91.44(14) 2 .
F3 Pa1 F4 133.31(15) . .
F3 Pa1 F4 78.40(15) 2 .
F2 Pa1 F4 71.56(11) . .
F4 Pa1 F4 143.1(2) 2 .
F1 Pa1 F4 130.51(14) . 5
F1 Pa1 F4 66.79(14) 2 5
F3 Pa1 F4 72.18(13) . 5
F3 Pa1 F4 69.88(14) 2 5
F2 Pa1 F4 115.10(10) . 5
F4 Pa1 F4 138.03(17) 2 5
F4 Pa1 F4 61.64(16) . 5
F1 Pa1 F4 66.79(14) . 6_556
F1 Pa1 F4 130.51(14) 2 6_556
F3 Pa1 F4 69.88(14) . 6_556
F3 Pa1 F4 72.18(13) 2 6_556
F2 Pa1 F4 115.10(10) . 6_556
F4 Pa1 F4 61.64(16) 2 6_556
F4 Pa1 F4 138.03(17) . 6_556
F4 Pa1 F4 129.81(19) 5 6_556
F1 Pa1 Pa1 105.92(10) . 5
F1 Pa1 Pa1 76.98(10) 2 5
F3 Pa1 Pa1 101.32(10) . 5
F3 Pa1 Pa1 71.29(10) 2 5
F2 Pa1 Pa1 94.664(10) . 5
F4 Pa1 Pa1 153.74(10) 2 5
F4 Pa1 Pa1 32.29(10) . 5
F4 Pa1 Pa1 29.34(9) 5 5
F4 Pa1 Pa1 143.39(9) 6_556 5
F1 Pa1 Pa1 76.98(10) . 5_556
F1 Pa1 Pa1 105.92(10) 2 5_556
F3 Pa1 Pa1 71.29(10) . 5_556
F3 Pa1 Pa1 101.31(10) 2 5_556
F2 Pa1 Pa1 94.664(10) . 5_556
F4 Pa1 Pa1 32.29(10) 2 5_556
F4 Pa1 Pa1 153.74(10) . 5_556
F4 Pa1 Pa1 143.39(9) 5 5_556
F4 Pa1 Pa1 29.34(9) 6_556 5_556
Pa1 Pa1 Pa1 170.672(19) 5 5_556
Pa1 F4 Pa1 118.36(16) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pa1 F1 2.146(4) .
Pa1 F1 2.146(4) 2
Pa1 F3 2.170(4) .
Pa1 F3 2.170(4) 2
Pa1 F2 2.200(6) .
Pa1 F4 2.276(4) 2
Pa1 F4 2.276(4) .
Pa1 F4 2.481(4) 5
Pa1 F4 2.481(4) 6_556
Pa1 Pa1 4.0869(3) 5
Pa1 Pa1 4.0869(4) 5_556
F4 Pa1 2.481(4) 5
