[<i>N</i>-(2-Aminoethyl)-<i>N</i>,<i>N</i>-bis(3-aminopropyl)amine]dichlorocobalt(III) chloride, [Co(abap)Cl~2~]Cl
Fanshawe, Rachel L.; Clark, Charles R.; Blackman, Allan G.; Acta Crystallographica Section E 57 (2001) m17–m18; doi:10.1107/S1600536800019656

data_2200034
_publ_section_title
;[<i>N</i>-(2-Aminoethyl)-<i>N</i>,<i>N</i>-bis(3-aminopropyl)amine]dichlorocobalt(III)
 chloride, [Co(abap)Cl~2~]Cl
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m17
_journal_page_last               m18
_journal_paper_doi               10.1107/S1600536800019656
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co Cl2 (C8 H22 N4)] Cl'
_chemical_formula_moiety         'C8 H22 Cl2 Co N4 1+, Cl 1-'
_chemical_formula_sum            'C8 H22 Cl3 Co N4'
_chemical_formula_weight         339.58
_chemical_name_systematic
;
[N-(2-Aminoethyl)-N,N-bis(3-aminopropyl)amine]dichlorocobalt(III) chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.405(2)
_cell_length_b                   10.2633(14)
_cell_length_c                   15.9652(15)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1377.2(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .026
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3058
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 997
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.81
_exptl_absorpt_correction_T_max  .772
_exptl_absorpt_correction_T_min  .662
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .252
_refine_diff_density_min         -.182
_refine_ls_abs_structure_details 'Flack (1983); 1110 Friedel pairs'
_refine_ls_abs_structure_Flack   .004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          .025
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.2974P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .051
_reflns_number_gt                2717
_reflns_number_total             2850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6023.cif
_cod_data_source_block           I
_cod_original_cell_volume        1377.2(5)
_cod_database_code               2200034
_cod_database_fobs_code          2200034