Syntheses of THF Solutions of SeX2 (X = Cl, Br) and a New Route to Selenium Sulfides SenS8-n (n= 1-5): X-ray Crystal Structures of SeCl2(tht)2 and SeCl2.tmtu
Arto Maaninen; Tristram Chivers; Masood Parvez; Jarkko Pietikäinen; Risto S. Laitinen; Inorganic Chemistry 38 (1999) 4093–4097; doi:10.1021/ic981430h

data_4322232
_publ_section_title
;
 Syntheses of THF Solutions of SeX2 (X = Cl, Br) and a New Route to
 Selenium Sulfides SenS8-n (n= 1-5): X-ray Crystal Structures of
 SeCl2(tht)2 and SeCl2.tmtu
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4093
_journal_page_last               4097
_journal_paper_doi               10.1021/ic981430h
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C5 H12 Cl2 N2 S Se '
_chemical_formula_sum            'C5 H12 Cl2 N2 S Se'
_chemical_formula_weight         282.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-01-12
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                109.90(3)
_cell_angle_beta                 92.26(4)
_cell_angle_gamma                107.89(3)
_cell_formula_units_Z            2
_cell_length_a                   8.473(3)
_cell_length_b                   9.236(3)
_cell_length_c                   7.709(4)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      8.3
_cell_volume                     532.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_diffrn_ambient_temperature      170.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08098
_diffrn_orient_matrix_UB_12      0.10705
_diffrn_orient_matrix_UB_13      0.08830
_diffrn_orient_matrix_UB_21      0.08740
_diffrn_orient_matrix_UB_22      -0.05219
_diffrn_orient_matrix_UB_23      -0.00001
_diffrn_orient_matrix_UB_31      0.03989
_diffrn_orient_matrix_UB_32      0.02867
_diffrn_orient_matrix_UB_33      -0.10835
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.08418
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2616
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.0000011(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.099
_refine_ls_goodness_of_fit_obs   2.099
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.0517
_refine_ls_shift/esd_max         0.0024
_refine_ls_shift/esd_mean        0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0484
_refine_ls_wR_factor_obs         0.0484
_reflns_number_observed          1077
_reflns_number_total             2449
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic981430h.cif
_cod_data_source_block           Arto-1
_cod_depositor_comments
;
 Changing the values of data items related to the _atom_site_label data item
 (e. g. _geom_bond_atom_site_label_*) to match the _atom_site_label values.

 Antanas Vaitkus,
 2017-01-05

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        532.9(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C5 H12 Cl2 N2 S Se '
_cod_database_code               4322232