#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:44:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002865.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_7002865
loop_
_publ_author_name
'Rouse, Jessica'
'Weller, Mark T.'
_publ_section_title
;
 Cerium(IV) fluoride and fluoride-arsenate frameworks
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10330
_journal_page_last               10337
_journal_paper_doi               10.1039/b912262a
_journal_year                    2009
_chemical_formula_sum            'As Ce F O4'
_chemical_formula_weight         298.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6572(4)
_cell_length_b                   7.0511(3)
_cell_length_c                   6.5731(3)
_cell_measurement_reflns_used    5925
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     401.24(3)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5482
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.441
_exptl_absorpt_correction_T_max  0.1122
_exptl_absorpt_correction_T_min  0.1122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0383
_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/[σ²(Fo²)+(0.0153P)²+16.4767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                456
_reflns_number_total             504
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b912262a.txt
_cod_data_source_block           2009structure3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7002865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.45715(8) 0.7500 0.14482(10) 0.0068(2) Uani 1 2 d S . .
As1 As 0.10387(15) 0.7500 -0.17569(19) 0.0077(3) Uani 1 2 d S . .
O1 O 0.0708(7) 0.5678(9) -0.3384(9) 0.0097(9) Uani 1 1 d . . .
O2 O -0.0199(10) 0.7500 0.0172(14) 0.0097(9) Uani 1 2 d S . .
O3 O 0.2873(10) 0.7500 -0.1025(13) 0.0097(9) Uani 1 2 d S . .
F1 F 0.7122(8) 0.7500 0.1997(11) 0.0111(16) Uani 1 2 d S . .
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
Ce1 0.0077(4) 0.0081(4) 0.0047(3) 0.000 0.0001(3) 0.000
As1 0.0097(6) 0.0083(6) 0.0051(6) 0.000 0.0001(5) 0.000
O1 0.010(2) 0.012(2) 0.007(2) 0.003(2) -0.0014(17) 0.000(3)
O2 0.010(2) 0.012(2) 0.007(2) 0.003(2) -0.0014(17) 0.000(3)
O3 0.010(2) 0.012(2) 0.007(2) 0.003(2) -0.0014(17) 0.000(3)
F1 0.003(3) 0.020(4) 0.011(4) 0.000 0.000(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
_geom_angle_publ_flag
O3 Ce1 O2 143.0(3) . 6_656 ?
O3 Ce1 F1 141.4(3) . . ?
O2 Ce1 F1 75.6(3) 6_656 . ?
O3 Ce1 O1 87.95(16) . 2_565 ?
O2 Ce1 O1 87.75(16) 6_656 2_565 ?
F1 Ce1 O1 95.63(16) . 2_565 ?
O3 Ce1 O1 87.95(16) . 8_666 ?
O2 Ce1 O1 87.75(16) 6_656 8_666 ?
F1 Ce1 O1 95.63(16) . 8_666 ?
O1 Ce1 O1 166.4(3) 2_565 8_666 ?
O3 Ce1 F1 73.6(3) . 6_556 ?
O2 Ce1 F1 69.4(3) 6_656 6_556 ?
F1 Ce1 F1 144.99(6) . 6_556 ?
O1 Ce1 F1 83.22(16) 2_565 6_556 ?
O1 Ce1 F1 83.22(16) 8_666 6_556 ?
O3 Ce1 O1 71.2(2) . 6_655 ?
O2 Ce1 O1 138.0(2) 6_656 6_655 ?
F1 Ce1 O1 75.5(2) . 6_655 ?
O1 Ce1 O1 65.5(2) 2_565 6_655 ?
O1 Ce1 O1 124.94(17) 8_666 6_655 ?
F1 Ce1 O1 132.98(19) 6_556 6_655 ?
O3 Ce1 O1 71.2(2) . 4_564 ?
O2 Ce1 O1 138.0(2) 6_656 4_564 ?
F1 Ce1 O1 75.5(2) . 4_564 ?
O1 Ce1 O1 124.94(17) 2_565 4_564 ?
O1 Ce1 O1 65.5(2) 8_666 4_564 ?
F1 Ce1 O1 132.98(19) 6_556 4_564 ?
O1 Ce1 O1 59.6(3) 6_655 4_564 ?
O3 Ce1 As1 64.5(2) . 6_655 ?
O2 Ce1 As1 152.5(2) 6_656 6_655 ?
F1 Ce1 As1 76.88(19) . 6_655 ?
O1 Ce1 As1 94.94(15) 2_565 6_655 ?
O1 Ce1 As1 94.94(15) 8_666 6_655 ?
F1 Ce1 As1 138.13(18) 6_556 6_655 ?
O1 Ce1 As1 30.02(15) 6_655 6_655 ?
O1 Ce1 As1 30.02(15) 4_564 6_655 ?
O3 Ce1 Ce1 77.03(11) . 5_665 ?
O2 Ce1 Ce1 116.69(6) 6_656 5_665 ?
F1 Ce1 Ce1 84.01(9) . 5_665 ?
O1 Ce1 Ce1 35.24(15) 2_565 5_665 ?
O1 Ce1 Ce1 154.37(16) 8_666 5_665 ?
F1 Ce1 Ce1 111.52(7) 6_556 5_665 ?
O1 Ce1 Ce1 30.26(15) 6_655 5_665 ?
O1 Ce1 Ce1 89.80(15) 4_564 5_665 ?
As1 Ce1 Ce1 59.912(17) 6_655 5_665 ?
O3 Ce1 Ce1 77.03(11) . 5_675 ?
O2 Ce1 Ce1 116.69(6) 6_656 5_675 ?
F1 Ce1 Ce1 84.01(9) . 5_675 ?
O1 Ce1 Ce1 154.37(16) 2_565 5_675 ?
O1 Ce1 Ce1 35.24(15) 8_666 5_675 ?
F1 Ce1 Ce1 111.52(7) 6_556 5_675 ?
O1 Ce1 Ce1 89.80(15) 6_655 5_675 ?
O1 Ce1 Ce1 30.26(15) 4_564 5_675 ?
As1 Ce1 Ce1 59.912(17) 6_655 5_675 ?
Ce1 Ce1 Ce1 119.81(3) 5_665 5_675 ?
O3 As1 O2 113.3(4) . . ?
O3 As1 O1 110.1(3) . . ?
O2 As1 O1 111.9(3) . . ?
O3 As1 O1 110.1(3) . 7_575 ?
O2 As1 O1 111.9(3) . 7_575 ?
O1 As1 O1 98.5(4) . 7_575 ?
O3 As1 Ce1 129.2(3) . 6 ?
O2 As1 Ce1 117.4(3) . 6 ?
O1 As1 Ce1 49.7(2) . 6 ?
O1 As1 Ce1 49.7(2) 7_575 6 ?
As1 O1 Ce1 143.3(3) . 2_564 ?
As1 O1 Ce1 100.3(3) . 6 ?
Ce1 O1 Ce1 114.5(2) 2_564 6 ?
As1 O2 Ce1 144.9(5) . 6_556 ?
As1 O3 Ce1 149.0(5) . . ?
Ce1 F1 Ce1 163.5(4) . 6_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O3 2.192(9) . ?
Ce1 O2 2.230(9) 6_656 ?
Ce1 F1 2.238(7) . ?
Ce1 O1 2.257(7) 2_565 ?
Ce1 O1 2.257(7) 8_666 ?
Ce1 F1 2.354(7) 6_556 ?
Ce1 O1 2.584(6) 6_655 ?
Ce1 O1 2.584(6) 4_564 ?
Ce1 As1 3.3349(14) 6_655 ?
As1 O3 1.660(9) . ?
As1 O2 1.660(9) . ?
As1 O1 1.696(7) . ?
As1 O1 1.696(7) 7_575 ?
As1 Ce1 3.3349(14) 6 ?
O1 Ce1 2.257(7) 2_564 ?
O1 Ce1 2.584(6) 6 ?
O2 Ce1 2.230(9) 6_556 ?
F1 Ce1 2.354(7) 6_656 ?
