<i>trans</i>-Dichloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III) chloride
Radoslava Ivaniková; Svoboda, Ingrid; Fuess, Hartmut; Mašlejová, Anna; Acta Crystallographica Section E 62 (2006) m1553–m1554; doi:10.1107/S1600536806021830

data_2209409
_publ_section_title
;
 <i>trans</i>-Dichloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III)
 chloride
;
_journal_coeditor_code           BT2100
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1553
_journal_page_last               m1554
_journal_paper_doi               10.1107/S1600536806021830
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co Cl2 (C10 H24 N4)] Cl'
_chemical_formula_moiety         'C10 H24 Cl2 Co N4 +, Cl -'
_chemical_formula_sum            'C10 H24 Cl3 Co N4'
_chemical_formula_weight         365.61
_chemical_name_systematic
;
trans-Dichloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III) chloride
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6100(10)
_cell_length_b                   10.6100(10)
_cell_length_c                   13.3350(10)
_cell_measurement_reflns_used    2744
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      26.865
_cell_measurement_theta_min      2.686
_cell_volume                     1501.1(2)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction
;
CrysAlis CCD [or RED?]
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
;
_diffrn_measurement_method
'Rotation method data acquisition using \w and \f'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10515
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.8002
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                1156
_reflns_number_total             1535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2100.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2209409
_cod_database_fobs_code          2209409