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

data_7036380
_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/[\s^2^(Fo^2^)+(0.0282P)^2^+0.0818P] where P=(Fo^2^+2Fc^2^)/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     >2\s(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