Chloridobis(ethane-1,2-diamine)(4-methylaniline)cobalt(III) dichloride monohydrate
Ravichandran, K.; Ramesh, P.; Mahalakshmi, C. Maharaja; Anbalagan, K.; Ponnuswamy, M. N.; Acta Crystallographica Section E 65 (2009) m1458–m1459; doi:10.1107/S1600536809043323

data_2223633
_publ_section_title
;
 Chloridobis(ethane-1,2-diamine)(4-methylaniline)cobalt(III) dichloride
 monohydrate
;
_journal_coeditor_code           BT5082
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1458
_journal_page_last               m1459
_journal_paper_doi               10.1107/S1600536809043323
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co Cl (C2 H8 N2)2 (C7 H9 N)] Cl2, H2 O'
_chemical_formula_moiety         'C11 H25 Cl Co N5 2+, 2(Cl -), H2 O'
_chemical_formula_sum            'C11 H27 Cl3 Co N5 O'
_chemical_formula_weight         410.66
_chemical_name_systematic
;
Chloridobis(ethane-1,2-diamine)(4-methylaniline)cobalt(III) dichloride
monohydrate
;
_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                75.2010(10)
_cell_angle_beta                 74.671(2)
_cell_angle_gamma                78.8620(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3796(2)
_cell_length_b                   10.8367(3)
_cell_length_c                   12.1789(3)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.84
_cell_measurement_theta_min      2.35
_cell_volume                     899.86(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.56
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.8170
_exptl_absorpt_correction_T_min  0.7665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         8633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                6851
_reflns_number_total             8633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5082.cif
_cod_data_source_block           I
_cod_database_code               2223633
_cod_database_fobs_code          2223633