The inorganic‒organic hybrid material triethylenetetrammonium hexachloridorhodate(III) chloride
Hahn, Thomas; Frank, Walter; Acta Crystallographica Section E 64 (2008) m257–m257; doi:10.1107/S1600536807067293

data_2217070
_publ_section_title
;
 The inorganic--organic hybrid material triethylenetetrammonium
 hexachloridorhodate(III) chloride
;
_journal_coeditor_code           GK2126
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m257
_journal_page_last               m257
_journal_paper_doi               10.1107/S1600536807067293
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C6 H22 N4) [Rh Cl6] Cl '
_chemical_formula_moiety         'C6 H22 N4 4+, Cl6 Rh 3-,  Cl -'
_chemical_formula_sum            'C6 H22 Cl7 N4 Rh'
_chemical_formula_weight         501.34
_chemical_name_systematic
;
Triethylenetetrammonium hexachloridorhodate(III) chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.602(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8062(13)
_cell_length_b                   8.7803(8)
_cell_length_c                   12.3114(11)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      51.8
_cell_measurement_theta_min      5.1
_cell_volume                     1721.8(3)
_computing_cell_refinement       'IPDS (Stoe & Cie (2000)'
_computing_data_collection       'IPDS (Stoe & Cie (2000)'
_computing_data_reduction        'IPDS (Stoe & Cie (2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11939
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.04965
_exptl_absorpt_correction_T_min  0.02155
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Sheldrick, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'brick shaped'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0533P)^2^+0.1116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                1518
_reflns_number_total             1670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2126.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217070
_cod_database_fobs_code          2217070