<i>cis</i>-Chlorido(methylamine)bis(propane-1,3-diamine)cobalt(III) dichloride monohydrate
Maheshwaran, Velusamy; Manjunathan, Munisamy; Anbalagan, Krishnamoorthy; Thiruselvam, Viswanathan; Ponnuswamy, Mondikalipudur Nanjappagounder; Acta Crystallographica Section E 69 (2013) m205–m206; doi:10.1107/S1600536813006442

data_2237598
_publ_section_title
;
 <i>cis</i>-Chlorido(methylamine)bis(propane-1,3-diamine)cobalt(III)
 dichloride monohydrate
;
_journal_coeditor_code           BT6894
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m205
_journal_page_last               m206
_journal_paper_doi               10.1107/S1600536813006442
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co Cl (C H5 N) (C3 H10 N2)2] Cl2, H2 O '
_chemical_formula_moiety         'C7 H25 Cl Co N5 2+, 2(Cl -), H2 O'
_chemical_formula_sum            'C7 H27 Cl3 Co N5 O'
_chemical_formula_weight         362.62
_chemical_name_systematic
;
<i>cis</i>-Chlorido(methylamine)bis(propane-1,3-diamine)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                76.022(6)
_cell_angle_beta                 76.907(7)
_cell_angle_gamma                73.779(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4752(6)
_cell_length_b                   7.9065(6)
_cell_length_c                   14.4663(13)
_cell_measurement_reflns_used    2764
_cell_measurement_temperature    292
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.78
_cell_volume                     784.96(12)
_computing_cell_refinement       'CrysAlis RED (Oxford  Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (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      292
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance(Mo)X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.79843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2071
_reflns_number_total             2764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6894.cif
_cod_data_source_block           I
_cod_original_cell_volume        784.96(11)
_cod_database_code               2237598
_cod_database_fobs_code          2237598