Electronic Fine Tuning of the Structures of Reduced Rare-Earth Metal Halides
Martin Köckerling; James D. Martin; Inorganic Chemistry 40 (2001) 389–395; doi:10.1021/ic000986d

data_4319190
_publ_contact_author
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Dr. Martin K\"ockerling
Universit\"at Duisburg
FB 6 - Festk\"orperchemie
Lotharstr. 1
47057 Duisburg
Germany
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_publ_contact_author_email       hi356ko@uni-duisburg.de
_publ_contact_author_fax         intl-code-(0)203-379-2110
_publ_contact_author_phone       intl-code-(0)203-379-1715
_publ_section_title
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 Electronic Fine Tuning of the Structures of Reduced Rare-Earth Metal
 Halides
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              389
_journal_page_last               395
_journal_paper_doi               10.1021/ic000986d
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'I3 La3 Ru'
_chemical_formula_sum            'I3 La3 Ru'
_chemical_formula_weight         898.500
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             november-4-1998
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.343(1)
_cell_length_b                   4.3469(8)
_cell_length_c                   12.496(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9
_cell_measurement_theta_min      6
_cell_volume                     506.60(16)
_computing_cell_refinement       'Rigaku software'
_computing_data_collection       'Rigaku software'
_computing_data_reduction        'Texsan software'
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_computing_structure_solution    SHELX86
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6'
_diffrn_measurement_method       '\w - 2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -8
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_diffrn_standards_decay_%        1.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.91
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.890
_exptl_crystal_description       needle
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(Fo)+[(0.01 Fo)^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          731
_reflns_number_total             1021
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000986d.cif
_cod_data_source_block           La3I3Ru
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo)+[(0.01
Fo)^2^] ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo)+[(0.01 Fo)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        506.6(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4319190