Early-Lanthanide(III) Acetonitrile-Solvento Adducts with Iodide and Noncoordinating Anions.
Brown, Jessie L.; Davis, Benjamin L.; Scott, Brian L.; Gaunt, Andrew J.; Inorganic chemistry 54 (2015) 11958–11968; doi:10.1021/acs.inorgchem.5b02291

data_4344464
_publ_section_title
;
 Early-Lanthanide(III) Acetonitrile-Solvento Adducts with Iodide and
 Noncoordinating Anions.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11958
_journal_page_last               11968
_journal_paper_doi               10.1021/acs.inorgchem.5b02291
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C20 H30 Al3 Ce Cl12 N10'
_chemical_formula_weight         1057.00
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 108.504(1)
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_cell_length_a                   13.0371(9)
_cell_length_b                   13.1648(9)
_cell_length_c                   14.1776(9)
_cell_measurement_temperature    100(1)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         3.00
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.522
_refine_diff_density_min         -1.518
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.066(3)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         19037
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_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                18442
_reflns_number_total             19037
_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
'Adding full bibliography for 4344459--4344465.cif.'
_cod_original_sg_symbol_H-M      'P 21'
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