<i>cis</i>-Chlorido(ethylamine)bis(propane-1,3-diamine)cobalt(III) dichloride
Maheshwaran, Velusamy; Thiruselvam, Viswanathan; Manjunathan, Munisamy; Anbalagan, Krishnamoorthy; Ponnuswamy, Mondikalipudur Nanjappa Gounder; Acta Crystallographica Section E 69 (2013) m170–m171; doi:10.1107/S1600536813004650

data_2237452
_publ_section_title
;
 <i>cis</i>-Chlorido(ethylamine)bis(propane-1,3-diamine)cobalt(III)
 dichloride
;
_journal_coeditor_code           BT6888
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m170
_journal_page_last               m171
_journal_paper_doi               10.1107/S1600536813004650
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co Cl (C2 H7 N) (C3 H10 N2)2] Cl2'
_chemical_formula_moiety         'C8 H27 Cl Co N5 2+, 2(Cl -)'
_chemical_formula_sum            'C8 H27 Cl3 Co N5'
_chemical_formula_weight         358.63
_chemical_name_systematic
;
<i>cis</i>-Chlorido(ethylamine)bis(propane-1,3-diamine)cobalt(III)
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                102.780(3)
_cell_angle_beta                 99.936(4)
_cell_angle_gamma                92.580(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8847(4)
_cell_length_b                   8.0627(4)
_cell_length_c                   12.6526(5)
_cell_measurement_reflns_used    2784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9820
_cell_measurement_theta_min      3.4060
_cell_volume                     769.76(6)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford  Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford  Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford  Diffraction, 2009)'
_computing_molecular_graphics
'<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w 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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4965
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                2299
_reflns_number_total             2711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6888.cif
_cod_data_source_block           I
_cod_database_code               2237452
_cod_database_fobs_code          2237452