Isolation of a Stable Covalent Selenium Azide RSeN3
Thomas M. Klapötke; Burkhard Krumm; Kurt Polborn; Journal of the American Chemical Society 126 (2004) 710–711; doi:10.1021/ja038975h

data_4112146
_publ_contact_author
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 Thomas M. Klap\"otke 
 Department Chemie
 Universit\"at M\"unchen
 Butenandtstr. 5-13
 D-81377 M\"unchen
 Germany
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_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_fax         '049 89 2180-77492'
_publ_contact_author_phone       '049 89 2180-77491'
_publ_section_title
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 Isolation of a Stable Covalent Selenium Azide RSeN3
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              710
_journal_page_last               711
_journal_paper_doi               10.1021/ja038975h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C9 H12 Cl N Se'
_chemical_formula_weight         248.61
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             17-09-03
_audit_creation_method           SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.723(2)
_cell_length_b                   10.9085(11)
_cell_length_c                   23.556(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     1984.5(7)
_computing_cell_refinement       CAD4(Nonius,_1977)
_computing_data_collection       CAD4(Nonius,_1977)
_computing_data_reduction        process_MOLEN(Fair,_1990)
_computing_molecular_graphics    ZORTEP(Zsolnai,Huttner,_1994)
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       Nonius_MACH3
_diffrn_measurement_method       \o-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0144
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1558
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_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.2765
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0044(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+2.6739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1182
_refine_ls_wR_factor_obs         0.1054
_reflns_number_observed          1171
_reflns_number_total             1558
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja038975hsi20031014_041328.cif
_cod_data_source_block           krumm30a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+2.6739P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0669P)^2^+2.6739P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1984.5(8)
_cod_database_code               4112146