Di-μ-chloro-bis[dichlorotris(2-propanol)cerium(III)] at 153 K
Schäfer, Martina; Herbst-Irmer, Regine; Groth, Ulrich; Köhler, Thomas; Acta Crystallographica Section C 50 (1994) 1256–1258; doi:10.1107/S0108270194003409

data_2009973
_publ_section_title
;
 Di-\m-chloro-bis[dichlorotris(2-propanol)cerium(III)] at 153 K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1256
_journal_page_last               1258
_journal_paper_doi               10.1107/S0108270194003409
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H24 Ce Cl3 O3'
_chemical_formula_weight         853.3
_chemical_name_systematic
;
 Bis((2-chloro)-dichloro-tris(isopropanole)-cerium(III))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                69.04(2)
_cell_angle_beta                 77.83(2)
_cell_angle_gamma                85.99(2)
_cell_formula_units_Z            1
_cell_length_a                   5.904(2)
_cell_length_b                   11.181(5)
_cell_length_c                   13.354(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     804.7(6)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle'
_diffrn_measurement_method       'profile from 2\q/\w'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4873
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         4.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  0.78456
_exptl_absorpt_correction_T_min  0.53914
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       blocks
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.471
_refine_diff_density_min         -3.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.151
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.128
_refine_ls_restrained_S_obs      0.977
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_obs          0.0561
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.1116P)^2^  +11.7681P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2053
_refine_ls_wR_factor_obs         0.1648
_reflns_number_observed          2432
_reflns_number_total             2849
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ka1081.cif
_cod_data_source_block           ja
_cod_database_code               2009973