(CrCl3)3@2[C4mim][OMe]- Molecular Cluster-Type Chromium(III) Chloride Stabilized in a Salt Matrix
Bert Mallick; Harald Kierspel; Anja-Verena Mudring; Journal of the American Chemical Society 130 (2008) 10068–10069; doi:10.1021/ja803322k

data_4108143
_publ_section_title
;
 (CrCl3)3@2[C4mim][OMe]- Molecular Cluster-Type Chromium(III) Chloride
 Stabilized in a Salt Matrix
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10068
_journal_page_last               10069
_journal_paper_doi               10.1021/ja803322k
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C18 H36 Cl9 Cr3 N4 O2'
_chemical_formula_weight         815.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.517(3)
_cell_length_b                   8.353(2)
_cell_length_c                   19.928(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3415.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2233
_diffrn_reflns_av_sigmaI/netI    0.1706
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25408
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.665
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1652
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.693
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.693
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                1122
_reflns_number_total             3015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803322k-file001.cif
_cod_data_source_block           abscor
_cod_database_code               4108143