#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:02:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179500 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/97/4339750.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_4339750
loop_
_publ_author_name
'Supeł, Joanna'
'Abram, Ulrich'
'Hagenbach, Adelheid'
'Seppelt, Konrad'
_publ_section_title
;
 Technetium fluoride trioxide, TcO3F, preparation and properties.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5591
_journal_page_last               5595
_journal_paper_doi               10.1021/ic070333y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         CrO2F2
_chemical_formula_sum            'Cr F2 O2'
_chemical_formula_weight         122.00
_chemical_name_common            Chrom-difluoride-dioxide
_chemical_name_systematic
; 
 Chrom-difluoride-dioxide 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.95(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.655(3)
_cell_length_b                   4.8531(17)
_cell_length_c                   9.116(3)
_cell_measurement_temperature    153(2)
_cell_volume                     249.85(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  `Bruker-SMART-CCD-Diffractometer`
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7932
_diffrn_reflns_theta_full        40.92
_diffrn_reflns_theta_max         40.92
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    4.399
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0230
_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)+(0.0352P)²+0.0677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                1427
_reflns_number_total             1612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070333ysi20070221_053952.cif
_cod_data_source_block           cro2f2
_cod_original_cell_volume        249.85(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339750
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
Cr Cr 0.67698(3) 0.05549(3) 0.373091(16) 0.00619(5) Uani 1 1 d
F1 F 0.54945(11) 0.20281(13) 0.20373(7) 0.00870(10) Uani 1 1 d
F2 F 0.65620(11) -0.14157(13) 0.54781(7) 0.00783(10) Uani 1 1 d
O1 O 0.88934(14) -0.11291(17) 0.31251(9) 0.01045(12) Uani 1 1 d
O2 O 0.79789(15) 0.32238(16) 0.44034(9) 0.01104(13) 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
Cr 0.00742(7) 0.00658(7) 0.00458(7) 0.00049(4) 0.00049(4) 0.00015(4)
F1 0.0117(2) 0.0088(2) 0.0056(2) 0.00186(18) -0.00012(18) 0.00129(19)
F2 0.0097(2) 0.0086(2) 0.0051(2) 0.00102(18) 0.00013(18) 0.00133(18)
O1 0.0106(3) 0.0117(3) 0.0091(3) 0.0002(2) 0.0021(2) 0.0019(2)
O2 0.0141(3) 0.0094(3) 0.0095(3) -0.0006(2) -0.0006(2) -0.0019(2)
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'
Cr Cr 0.3209 0.6236 '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
O2 Cr O1 103.87(5) . .
O2 Cr F1 98.78(5) . .
O1 Cr F1 100.52(5) . .
O2 Cr F2 97.72(5) . .
O1 Cr F2 96.66(5) . .
F1 Cr F2 152.51(3) . .
O2 Cr F2 94.72(4) . 3_656
O1 Cr F2 159.99(4) . 3_656
F1 Cr F2 83.64(5) . 3_656
F2 Cr F2 73.21(5) . 3_656
O2 Cr F1 170.16(3) . 2_645
O1 Cr F1 85.84(5) . 2_645
F1 Cr F1 80.72(4) . 2_645
F2 Cr F1 79.30(4) . 2_645
F2 Cr F1 75.45(3) 3_656 2_645
Cr F1 Cr 139.98(4) . 2_655
Cr F2 Cr 106.79(5) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr O2 1.5742(9) .
Cr O1 1.5758(10) .
Cr F1 1.8167(9) .
Cr F2 1.8667(8) .
Cr F2 2.0938(12) 3_656
Cr F1 2.2287(9) 2_645
F1 Cr 2.2287(9) 2_655
F2 Cr 2.0938(12) 3_656
