1,4,8,11-Tetraazoniacyclotetradecane tetrachloridocobaltate(II) dichloride
Ferchichi, Tarek; Trojett, Besma; Dhaouadi, Hassouna; Marouani, Houda; Acta Crystallographica Section E 66 (2010) m869–m870; doi:10.1107/S1600536810025079

data_2226880
_publ_section_title
;
 1,4,8,11-Tetraazoniacyclotetradecane tetrachloridocobaltate(II)
 dichloride
;
_journal_coeditor_code           HB5513
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m869
_journal_page_last               m870
_journal_paper_doi               10.1107/S1600536810025079
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C10 H28 N4) [Co Cl4] Cl2'
_chemical_formula_moiety         'C10 H28 N4 4+, Cl4 Co 2-, 2(Cl -)'
_chemical_formula_structural     'C10 H28 Cl6 Co1 N4'
_chemical_formula_sum            'C10 H28 Cl6 Co N4'
_chemical_formula_weight         475.99
_chemical_name_systematic
;
1,4,8,11-Tetraazoniacyclotetradecane tetrachloridocobaltate(II) dichloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.36(2)
_cell_angle_beta                 85.56(2)
_cell_angle_gamma                77.84(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4058(10)
_cell_length_b                   8.1244(10)
_cell_length_c                   17.1470(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1002.0(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21712
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.695
_refine_ls_extinction_coef       0.0098(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.0784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4023
_reflns_number_total             4375
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5513.cif
_cod_data_source_block           I
_cod_original_cell_volume        1001.97(19)
_cod_database_code               2226880
_cod_database_fobs_code          2226880