A Novel Hexanuclear Mixed Oxidation State CuII4CuI2 Cluster Complex Exhibiting Weak Ferromagnetic Exchange
Zhiqiang Xu; Laurence K. Thompson; David O. Miller; Eliseo Ruiz; Santiago Alvarez; Inorganic Chemistry 42 (2003) 1107–1111; doi:10.1021/ic0204631

data_4313087
_publ_section_title
;
 A Novel Hexanuclear Mixed Oxidation State CuII4CuI2 Cluster Complex
 Exhibiting Weak Ferromagnetic Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1107
_journal_page_last               1111
_journal_paper_doi               10.1021/ic0204631
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C12 H16 Br5 Cu3 N8 '
_chemical_formula_sum            'C12 H16 Br5 Cu3 N8'
_chemical_formula_weight         862.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.31(3)
_cell_angle_beta                 107.35(4)
_cell_angle_gamma                104.22(2)
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_cell_length_a                   9.253(3)
_cell_length_b                   18.159(3)
_cell_length_c                   7.199(5)
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_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.47
_cell_measurement_theta_min      15.51
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
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;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC6s'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.10244
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4193
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0.00
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\y scans (North,Phillips & Matthews, 1968)
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_exptl_crystal_colour            yellow
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_refine_ls_extinction_coef       0.00000020(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
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_refine_ls_goodness_of_fit_all   1.488
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_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0390
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                2802
_reflns_number_total             3927
_reflns_threshold_expression     I>2.00\s(I)
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_cod_data_source_block           '_Template_texray.inf'
_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        1113.1(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C12 H16 Br5 Cu3 N8 '
_cod_database_code               4313087