Structure and Chemistry of SeFx(CN)4-x Compounds.
Fritz, Stefanie; Ehm, Christian; Lentz, Dieter; Inorganic chemistry 54 (2015) 5220–5231; doi:10.1021/acs.inorgchem.5b00107

data_4342985
_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 H14 F2 N2 O3 Se'
_chemical_formula_weight         303.17
_chemical_name_systematic
;
 selenium dicyanide difluoride diglyme-solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                84.701(16)
_cell_angle_beta                 89.908(17)
_cell_angle_gamma                63.773(18)
_cell_formula_units_Z            2
_cell_length_a                   7.643(6)
_cell_length_b                   7.651(6)
_cell_length_c                   11.962(9)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      61.008
_cell_measurement_theta_min      5.967
_cell_volume                     624.2(8)
_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 0.933
_diffrn_measured_fraction_theta_max 0.954
_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  0.1089
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2631
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.711
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0360
_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/[\s^2^(Fo^2^)+(0.0567P)^2^+0.4917P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1954
_reflns_number_total             2105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00107_si_001.cif
_cod_data_source_block           1034967
_cod_depositor_comments
'Adding full bibliography for 4342982--4342987.cif.'
_cod_database_code               4342985
_shelxl_version_number           2013-2
_shelx_res_checksum              65680
_shelx_hkl_checksum              57761