Crystal structure of dodecalanthanum heptadecaiodide triethanide, La~12~I~17~(C~2~)~3~
Hj. Mattausch; A. Simon; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 299–300; doi:

data_8102905
_publ_section_title
;
Crystal structure of dodecalanthanum heptadecaiodide triethanide, 
La~12~I~17~(C~2~)~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              299
_journal_page_last               300
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C6 I17 La12'
_chemical_formula_weight         3896.28
_chemical_name_common            'dodecalanthanum heptadecaiodide triethanide'
_chemical_name_systematic
; 
 dodecalanthanum heptadecaiodide triethanide 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9270(10)
_cell_length_b                   12.6360(10)
_cell_length_c                   19.3990(10)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      2.65
_cell_volume                     4884.6(5)
_computing_cell_refinement       'IPDS package (Stoe, Darmstadt)'
_computing_data_collection       'IPDS package (Stoe, Darmstadt)'
_computing_data_reduction        'IPDS package (Stoe, Darmstadt)'
_computing_molecular_graphics    'ATOMS 5.0'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Stooe IPDS I'
_diffrn_measurement_method       phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64002
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    11.092
_exptl_absorpt_correction_T_max  0.3631
_exptl_absorpt_correction_T_min  0.2074
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED 1.22, XSHAPE 1.03 (Stoe, Darmstadt)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             6484
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.000000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          1.976
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+24.8486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                7557
_reflns_number_total             8479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409830.cff
_cod_data_source_block           la12i17c6_num
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        '(C2)3 I17 La12'
_cod_database_code               8102905