#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/63/7036380.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_7036380
loop_
_publ_author_name
'Marx, Rupert'
'Seppelt, Konrad'
_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         O2F2
_chemical_formula_sum            'F2 O2'
_chemical_formula_weight         69.99
_chemical_melting_point          109.65
_chemical_name_common            Dioxygen_difluoride
_chemical_name_systematic
;
 Dioxygen_difluoride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.626(8)
_cell_length_b                   8.518(9)
_cell_length_c                   7.457(8)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      2.
_cell_volume                     463.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      86(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5015
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker_2000_Nt_Software_Reference_Manual
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             272
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0271
_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)+(0.0282P)²+0.0818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                1153
_reflns_number_total             1343
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt02247a2.cif
_cod_data_source_block           o2f2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-163.5' was changed to '109.65' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036380--7036381.cif.
;
_cod_original_cell_volume        463.7(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7036380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O11 O 0.5334(8) 0.3118(6) -0.0236(7) 0.0367(10) Uani 0.402(3) 1 d P
O12 O 0.5707(5) 0.2642(4) -0.0044(5) 0.0328(6) Uani 0.598(3) 1 d P
O21 O 0.5136(3) 0.1758(3) 0.0005(3) 0.0363(7) Uani 0.402(3) 1 d P
O22 O 0.40911(19) 0.25158(18) -0.04687(17) 0.0340(5) Uani 0.598(3) 1 d P
F1 F 0.63656(10) 0.39125(9) 0.16649(9) 0.04195(19) Uani 1 1 d .
F21 F 0.3245(10) 0.1548(8) 0.0599(11) 0.0495(13) Uani 0.402(3) 1 d P
F22 F 0.3600(7) 0.1164(6) 0.0833(8) 0.0405(7) Uani 0.598(3) 1 d P
F3 F 0.06834(9) 0.67421(8) 0.45915(9) 0.03906(17) Uani 1 1 d .
F4 F 0.21017(9) 0.50095(9) 0.16017(9) 0.04238(18) Uani 1 1 d .
O3 O -0.02998(10) 0.60045(10) 0.25479(11) 0.03696(19) Uani 1 1 d .
O4 O 0.03647(10) 0.47706(9) 0.23957(11) 0.03459(18) 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
O11 0.049(3) 0.037(2) 0.0241(11) 0.0010(14) 0.0116(14) -0.0057(14)
O12 0.0295(12) 0.044(2) 0.0285(10) -0.0096(11) 0.0144(9) -0.0070(11)
O21 0.0356(12) 0.0362(14) 0.0399(11) -0.0072(9) 0.0153(9) -0.0001(10)
O22 0.0287(8) 0.0456(9) 0.0243(6) 0.0063(5) 0.0020(5) -0.0050(6)
F1 0.0432(4) 0.0496(4) 0.0335(3) -0.0101(3) 0.0118(3) -0.0165(3)
F21 0.039(2) 0.069(4) 0.044(3) -0.017(2) 0.0185(19) -0.025(2)
F22 0.0434(18) 0.0456(15) 0.0343(9) 0.0032(9) 0.0140(11) -0.0135(10)
F3 0.0447(4) 0.0373(4) 0.0375(3) -0.0103(3) 0.0156(3) -0.0101(3)
F4 0.0374(3) 0.0572(4) 0.0376(3) 0.0010(3) 0.0188(3) 0.0022(3)
O3 0.0296(4) 0.0458(5) 0.0330(4) -0.0016(3) 0.0051(3) 0.0038(3)
O4 0.0374(4) 0.0350(4) 0.0344(4) -0.0042(3) 0.0152(3) -0.0084(3)
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'
F F 0.0171 0.0103 '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
O22 O11 O21 53.1(3)
O22 O11 F1 123.8(4)
O21 O11 F1 109.7(4)
O21 O12 O22 56.1(3)
O21 O12 F1 125.5(3)
O22 O12 F1 109.2(2)
O12 O21 O22 77.7(3)
O12 O21 O11 21.5(4)
O22 O21 O11 56.2(3)
O12 O21 F22 137.4(3)
O22 O21 F22 74.8(2)
O11 O21 F22 121.3(3)
O12 O21 F21 126.4(4)
O22 O21 F21 59.7(2)
O11 O21 F21 107.9(4)
F22 O21 F21 15.1(3)
O21 O22 O11 70.7(3)
O21 O22 O12 46.2(2)
O11 O22 O12 24.5(2)
O21 O22 F21 82.7(3)
O11 O22 F21 136.5(4)
O12 O22 F21 120.5(3)
O21 O22 F22 68.3(2)
O11 O22 F22 127.2(3)
O12 O22 F22 107.9(3)
F21 O22 F22 14.4(4)
O11 F1 O12 17.50(14)
O22 F21 O21 37.6(2)
O21 F22 O22 36.89(15)
O4 O3 F3 109.85(8)
O3 O4 F4 110.02(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O11 O22 1.047(7)
O11 O21 1.188(6)
O11 F1 1.563(6)
O12 O21 0.876(4)
O12 O22 1.185(4)
O12 F1 1.636(4)
O21 O22 1.007(3)
O21 F22 1.559(6)
O21 F21 1.637(9)
O22 F21 1.424(8)
O22 F22 1.618(5)
F3 O3 1.6183(17)
F4 O4 1.6125(16)
O3 O4 1.1864(15)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
F1 O12 O21 O22 90.5(3)
O22 O12 O21 O11 -2.5(12)
F1 O12 O21 O11 88.0(12)
O22 O12 O21 F22 -50.7(5)
F1 O12 O21 F22 39.8(7)
O22 O12 O21 F21 -36.6(4)
F1 O12 O21 F21 53.9(6)
O22 O11 O21 O12 177.0(14)
F1 O11 O21 O12 -64.9(11)
F1 O11 O21 O22 118.1(4)
O22 O11 O21 F22 -39.2(4)
F1 O11 O21 F22 78.9(5)
O22 O11 O21 F21 -31.3(4)
F1 O11 O21 F21 86.8(5)
O12 O21 O22 O11 -1.1(5)
F22 O21 O22 O11 146.0(4)
F21 O21 O22 O11 145.1(5)
O11 O21 O22 O12 1.1(5)
F22 O21 O22 O12 147.1(4)
F21 O21 O22 O12 146.2(4)
O12 O21 O22 F21 -146.2(4)
O11 O21 O22 F21 -145.1(5)
F22 O21 O22 F21 0.9(6)
O12 O21 O22 F22 -147.1(4)
O11 O21 O22 F22 -146.0(4)
F21 O21 O22 F22 -0.9(6)
F1 O11 O22 O21 -90.3(4)
O21 O11 O22 O12 -1.9(9)
F1 O11 O22 O12 -92.2(10)
O21 O11 O22 F21 55.6(6)
F1 O11 O22 F21 -34.7(8)
O21 O11 O22 F22 40.7(4)
F1 O11 O22 F22 -49.5(6)
F1 O12 O22 O21 -120.4(3)
O21 O12 O22 O11 177.5(12)
F1 O12 O22 O11 57.1(10)
O21 O12 O22 F21 39.8(5)
F1 O12 O22 F21 -80.6(5)
O21 O12 O22 F22 32.0(3)
F1 O12 O22 F22 -88.4(3)
O22 O11 F1 O12 94.3(12)
O21 O11 F1 O12 36.2(8)
O21 O12 F1 O11 -112.3(13)
O22 O12 F1 O11 -50.8(10)
O11 O22 F21 O21 -51.7(6)
O12 O22 F21 O21 -27.8(3)
F22 O22 F21 O21 3(2)
O12 O21 F21 O22 42.5(5)
O11 O21 F21 O22 30.0(4)
F22 O21 F21 O22 -177(2)
O12 O21 F22 O22 51.6(5)
O11 O21 F22 O22 33.0(4)
F21 O21 F22 O22 2.9(19)
O11 O22 F22 O21 -41.5(5)
O12 O22 F22 O21 -24.3(3)
F21 O22 F22 O21 -176(2)
F3 O3 O4 F4 -88.33(10)
