Preparation, Characterization, X-ray Crystal Structure, and Energetics of Cesium 5-Cyano-1,2,3,4-Tetrazolate: Cs[NCCNNNN]
Hans P. H. Arp; Andreas Decken; Jack Passmore; Dale J. Wood; Inorganic Chemistry 39 (2000) 1840–1848; doi:10.1021/ic990828q

data_4320904
_publ_section_title
;
 Preparation, Characterization, X-ray Crystal Structure, and Energetics of
 Cesium 5-Cyano-1,2,3,4-Tetrazolate: Cs[NCCNNNN]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1840
_journal_page_last               1848
_journal_paper_doi               10.1021/ic990828q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C2 Cs N5'
_chemical_formula_weight         226.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 120.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.297(2)
_cell_length_b                   11.040(2)
_cell_length_c                   6.9830(10)
_cell_measurement_temperature    293(2)
_cell_volume                     552.2(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1343
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4306
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    6.593
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_F_000             408
_refine_diff_density_max         1.582
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       0.0230(21)
_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   1.094
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1201
_refine_ls_wR_factor_obs         0.1120
_reflns_number_observed          1095
_reflns_number_total             1217
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990828q.cif
_cod_data_source_block           jp
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+2.0000P] 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^)+(0.0550P)^2^+2.0000P] 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        552.2(2)
_cod_database_code               4320904