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_4342983
_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            'C17 H24 F2 N2 O4 Se'
_chemical_formula_weight         437.34
_chemical_name_systematic
;
 selenium dicyanide difluoride 12-crown-4-solvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   16.404(3)
_cell_length_b                   12.071(2)
_cell_length_c                   19.750(5)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.989
_cell_measurement_theta_min      4.817
_cell_volume                     3910.8(14)
_computing_cell_refinement       'Saint (Bruker AXS)'
_computing_data_collection       'Smart (Bruker AXS)'
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_computing_molecular_graphics    'Ortep3v2 for Windows'
_computing_publication_material  'publCIF (IUCR)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50710
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.062
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       platelett
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0472P)^2^+4.7351P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3597
_reflns_number_total             4839
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1034965
_cod_depositor_comments
'Adding full bibliography for 4342982--4342987.cif.'
_cod_original_cell_volume        3910.9(15)
_cod_database_code               4342983
_shelxl_version_number           2013-2
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