<i>fac</i>-{2-[Bis(2-aminoethyl)amino]ethanaminium}trichloridorhodium(III) chloride hemihydrate
Kutzky, Barbara; Neis, Christian; Hegetschweiler, Kaspar; Acta Crystallographica Section E 67 (2011) m92–m93; doi:10.1107/S1600536810051846

data_2228874
_publ_section_title
;
 <i>fac</i>-{2-[Bis(2-aminoethyl)amino]ethanaminium}trichloridorhodium(III)
 chloride hemihydrate
;
_journal_coeditor_code           SI2315
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m92
_journal_page_last               m93
_journal_paper_doi               10.1107/S1600536810051846
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh (C6 H19 N4) Cl3] Cl, 0.5H2 O'
_chemical_formula_moiety         'C6 H19 Cl3 N4 Rh +, Cl -, 0.5(H2 O)'
_chemical_formula_sum            'C6 H20 Cl4 N4 O0.5 Rh'
_chemical_formula_weight         400.97
_chemical_name_common            '[Rh(Htren)Cl~3]Cl*0.5H~2O'
_chemical_name_systematic
;
<i>fac</i>-{2-[Bis(2-aminoethyl)amino]ethanaminium}trichloridorhodium(III)
chloride hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8022(6)
_cell_length_b                   14.1954(5)
_cell_length_c                   13.6208(5)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.40
_cell_measurement_theta_min      3.24
_cell_volume                     2668.11(18)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 APEX KappaCCD'
_diffrn_measurement_method       'phi and omega 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56384
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         13775
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0142P)^2^+3.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                13026
_reflns_number_total             13775
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2315.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H20 Cl4 N4 O0.5 Rh1'
_cod_database_code               2228874
_cod_database_fobs_code          2228874