#------------------------------------------------------------------------------
#$Date: 2015-12-13 22:06:19 +0200 (Sun, 13 Dec 2015) $
#$Revision: 171491 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342986.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_4342986
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            'C8 H10 F2 N4 Se'
_chemical_formula_weight         279.16
_chemical_name_systematic
;
 selenium dicyanide difluoride propionitrile-solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.547(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.652(3)
_cell_length_b                   7.3448(18)
_cell_length_c                   12.726(3)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      61.088
_cell_measurement_theta_min      6.419
_cell_volume                     1172.3(5)
_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      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.0173
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         3.209
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.204
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0263P)²+0.2855P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1639
_reflns_number_total             1773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00107_si_001.cif
_cod_data_source_block           1034968
_cod_depositor_comments
'Adding full bibliography for 4342982--4342987.cif.'
_cod_database_code               4342986
#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'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.65957(9) 0.44856(16) 0.54847(9) 0.0218(2) Uani 1 1 d . . .
C3 C 0.54131(9) 0.90431(15) 0.63208(10) 0.0221(2) Uani 1 1 d . . .
C4 C 0.46367(9) 1.00598(16) 0.68459(9) 0.0221(2) Uani 1 1 d . . .
H4A H 0.4640 1.1324 0.6626 0.027 Uiso 1 1 calc R U .
H4B H 0.4846 1.0019 0.7607 0.027 Uiso 1 1 calc R U .
C5 C 0.35089(9) 0.9295(2) 0.65875(11) 0.0288(3) Uani 1 1 d . . .
H5A H 0.3027 0.9998 0.6948 0.043 Uiso 1 1 calc R U .
H5B H 0.3499 0.8050 0.6816 0.043 Uiso 1 1 calc R U .
H5C H 0.3292 0.9357 0.5837 0.043 Uiso 1 1 calc R U .
N1 N 0.60554(10) 0.34138(17) 0.57849(10) 0.0345(3) Uani 1 1 d . . .
N3 N 0.60065(9) 0.82257(17) 0.59078(10) 0.0315(2) Uani 1 1 d . . .
F1 F 0.66845(6) 0.59693(11) 0.37056(6) 0.02975(17) Uani 1 1 d . . .
Se1 Se 0.7500 0.62593(2) 0.5000 0.01807(6) 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'
N N 0.0061 0.0033 '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'
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 179.43(12) . .
N3 C3 C4 178.81(13) . .
C3 C4 C5 112.21(10) . .
C3 N3 Se1 177.32(11) . .
F1 Se1 F1 166.69(5) 2_656 .
F1 Se1 C1 85.41(5) 2_656 2_656
F1 Se1 C1 85.42(4) . 2_656
F1 Se1 C1 85.42(4) 2_656 .
F1 Se1 C1 85.41(5) . .
C1 Se1 C1 92.85(7) 2_656 .
F1 Se1 N3 91.15(4) 2_656 .
F1 Se1 N3 95.83(4) . .
C1 Se1 N3 167.90(4) 2_656 .
C1 Se1 N3 75.29(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.1408(17) .
C1 Se1 1.8900(12) .
C3 N3 1.1419(17) .
C3 C4 1.4633(16) .
C4 C5 1.5286(17) .
N3 Se1 2.7503(12) .
F1 Se1 1.8376(8) .
Se1 F1 1.8376(8) 2_656
Se1 C1 1.8900(12) 2_656
