CsR(R6CoI12)2(R = Gd, Er) and (CeI)0.26(Ce6MnI9)2: Two New Structure Types Featuring R6Z Clusters
Sweet, Lucas E.; Hughbanks, Timothy; Inorganic Chemistry 45 (2006) 9696–9702; doi:10.1021/ic060439d

data_4332484
_publ_contact_author
; 
Timothy Hughbanks
Department of Chemistry
Texas A&M University
College Station
TX77842-3012 
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_publ_section_title
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 CsR(R6CoI12)2(R = Gd, Er) and (CeI)0.26(Ce6MnI9)2:&#x00A0; Two New
 Structure Types Featuring R6Z Clusters
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_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9696
_journal_page_last               9702
_journal_paper_doi               10.1021/ic060439d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         CsGd(Gd6CoI12)2
_chemical_formula_sum            'Co2 Cs Er13 I24'
_chemical_formula_weight         5470.75
_chemical_name_common            Compound1
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'March 12 14:46:13 2006'
_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                   18.063(2)
_cell_length_b                   18.063(2)
_cell_length_c                   18.063(2)
_cell_measurement_reflns_used    1345
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.17
_cell_volume                     5893.5(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SMART APEX CCD'
_diffrn_measurement_method       '\w 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  0.1381
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25030
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    32.008
_exptl_absorpt_correction_T_max  0.5669
_exptl_absorpt_correction_T_min  0.1839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             9060
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.726
_refine_diff_density_min         -2.178
_refine_diff_density_rms         0.433
_refine_ls_extinction_coef       0.000034(4)
_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   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0386P)^2^+33.2546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1020
_reflns_number_total             1427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060439dsup1.cif
_cod_data_source_block           ls-3-1-1pa3bar250k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5893.8(12)
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               4332484