#------------------------------------------------------------------------------
#$Date: 2015-12-13 22:06:19 +0200 (Sun, 13 Dec 2015) $
#$Revision: 171491 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342987.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_4342987
loop_
_publ_author_name
'Fritz, Stefanie'
'Ehm, Christian'
'Lentz, Dieter'
_publ_section_title
;
 Structure and Chemistry of SeFx(CN)4-x Compounds.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5220
_journal_page_last               5231
_journal_paper_doi               10.1021/acs.inorgchem.5b00107
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C10 H16 F2 N2 O2 Se'
_chemical_formula_weight         313.21
_chemical_name_systematic
;
 selenium dicyanide difluoride tetrahydrofurane-solvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.717(18)
_cell_length_b                   20.45(4)
_cell_length_c                   4.804(5)
_cell_measurement_reflns_used    418
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      57.841
_cell_measurement_theta_min      7.970
_cell_volume                     1348(3)
_computing_cell_refinement       'Saint (Bruker AXS)'
_computing_data_collection       'Smart (Bruker AXS)'
_computing_data_reduction        'Saint (Bruker AXS)'
_computing_molecular_graphics    'Ortep3v2 for Windows'
_computing_publication_material  'publCIF (IUCR)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.483
_diffrn_measured_fraction_theta_max 0.431
_diffrn_measurement_device_type  'Bruker AXS Smart CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_laue_measured_fraction_full 0.483
_diffrn_reflns_laue_measured_fraction_max 0.431
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1299
_diffrn_reflns_point_group_measured_fraction_full 0.483
_diffrn_reflns_point_group_measured_fraction_max 0.431
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.992
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1504P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                545
_reflns_number_total             906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00107_si_001.cif
_cod_data_source_block           1034969
_cod_depositor_comments
'Adding full bibliography for 4342982--4342987.cif.'
_cod_database_code               4342987
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.4206(7) 0.1827(3) 0.680(2) 0.034(2) Uani 1 1 d . . .
C2 C 0.6775(8) 0.1478(3) 0.277(2) 0.044(3) Uani 1 1 d . . .
H2A H 0.7153 0.1683 0.4240 0.052 Uiso 1 1 calc R U .
H2B H 0.6831 0.1741 0.1100 0.052 Uiso 1 1 calc R U .
C3 C 0.5403(8) 0.0795(3) 0.285(3) 0.045(3) Uani 1 1 d . . .
H3A H 0.4833 0.0837 0.1669 0.054 Uiso 1 1 calc R U .
H3B H 0.5223 0.0548 0.4499 0.054 Uiso 1 1 calc R U .
C4 C 0.7124(8) 0.0805(4) 0.226(3) 0.058(3) Uani 1 1 d . . .
H4A H 0.7386 0.0610 0.3941 0.070 Uiso 1 1 calc R U .
H4B H 0.7619 0.0797 0.0817 0.070 Uiso 1 1 calc R U .
C5 C 0.6209(8) 0.0460(4) 0.133(3) 0.060(3) Uani 1 1 d . . .
H5A H 0.6123 0.0501 -0.0669 0.072 Uiso 1 1 calc R U .
H5B H 0.6234 -0.0001 0.1807 0.072 Uiso 1 1 calc R U .
F1 F 0.3895(6) 0.2500 0.2522(18) 0.048(2) Uani 1 2 d S T P
F2 F 0.5692(5) 0.2500 0.8046(19) 0.046(2) Uani 1 2 d S T P
N1 N 0.3802(7) 0.1397(3) 0.778(2) 0.053(3) Uani 1 1 d . . .
O1 O 0.5756(5) 0.1417(2) 0.3605(16) 0.0379(17) Uani 1 1 d . . .
Se1 Se 0.48991(9) 0.2500 0.5004(3) 0.0239(5) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
N1 C1 Se1 176.4(8) . .
O1 C2 C4 106.0(7) . .
O1 C2 H2A 110.5 . .
C4 C2 H2A 110.5 . .
O1 C2 H2B 110.5 . .
C4 C2 H2B 110.5 . .
H2A C2 H2B 108.7 . .
O1 C3 C5 106.6(9) . .
O1 C3 H3A 110.4 . .
C5 C3 H3A 110.4 . .
O1 C3 H3B 110.4 . .
C5 C3 H3B 110.4 . .
H3A C3 H3B 108.6 . .
C2 C4 C5 102.5(9) . .
C2 C4 H4A 111.3 . .
C5 C4 H4A 111.3 . .
C2 C4 H4B 111.3 . .
C5 C4 H4B 111.3 . .
H4A C4 H4B 109.2 . .
C3 C5 C4 104.8(8) . .
C3 C5 H5A 110.8 . .
C4 C5 H5A 110.8 . .
C3 C5 H5B 110.8 . .
C4 C5 H5B 110.8 . .
H5A C5 H5B 108.9 . .
C3 O1 C2 109.7(6) . .
C3 O1 Se1 132.9(6) . .
C2 O1 Se1 115.6(4) . .
F1 Se1 F2 167.5(4) . .
F1 Se1 C1 85.3(4) . .
F2 Se1 C1 86.2(4) . .
F1 Se1 C1 85.3(4) . 8_565
F2 Se1 C1 86.2(4) . 8_565
C1 Se1 C1 94.0(5) . 8_565
F1 Se1 O1 100.0(2) . .
F2 Se1 O1 86.4(2) . .
C1 Se1 O1 74.0(3) . .
C1 Se1 O1 166.2(3) 8_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.141(10) .
C1 Se1 1.882(9) .
C2 O1 1.459(11) .
C2 C4 1.479(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O1 1.408(9) .
C3 C5 1.494(14) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.507(14) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
F1 Se1 1.821(8) .
F2 Se1 1.822(8) .
O1 Se1 2.596(6) .
Se1 C1 1.882(9) 8_565
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
O1 C2 C4 C5 29.6(12)
O1 C3 C5 C4 22.1(13)
C2 C4 C5 C3 -31.5(13)
C5 C3 O1 C2 -3.5(12)
C5 C3 O1 Se1 160.1(7)
C4 C2 O1 C3 -16.9(11)
C4 C2 O1 Se1 176.4(7)
