One-Dimensional Assembling of Diiodo[phthalocyaninato(1-)] Chromate(III) Molecules through Neutral I2 Molecules. Alternating Ferro- and Antiferromagnetic Interactions in the Metal-Radical System
Jan Janczak; Ynara Marina Idemori; Inorganic Chemistry 41 (2002) 5059–5065; doi:10.1021/ic020258l

data_4318566
_publ_contact_author
;
           Jan Janczak
           UFMG - Universidade Federal de Minas Gerais
           Departamento de Quimica - ICEx
           C.P.702
           31270-901 Belo Horizonte - MG
           Brasil
           and Institute of Low Temperature and Structure Research,
           Polisk Academy of Sciences, 50-950 Wroclaw, Poland
;
_publ_contact_author_email       jjanek@dedalus.lcc.ufmg.br
_publ_section_title
;
 One-Dimensional Assembling of Diiodo[phthalocyaninato(1-)] Chromate(III)
 Molecules through Neutral I2 Molecules. Alternating Ferro- and
 Antiferromagnetic Interactions in the Metal-Radical System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5059
_journal_page_last               5065
_journal_paper_doi               10.1021/ic020258l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C32 H16 Cr I4 N8'
_chemical_formula_weight         1072.13
_chemical_melting_point          decomposition
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
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_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Siemens P4'
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_diffrn_reflns_theta_max         28.00
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_diffrn_standards_decay_%        0.85
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_exptl_absorpt_coefficient_mu    4.315
_exptl_absorpt_correction_T_max  0.6255
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;
face-indexed, SHELXTL (Sheldrick, 1990)
;
_exptl_crystal_colour            black-violet
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_refine_ls_R_factor_gt           0.0387
_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^)+(0.0100P)^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         0.0449
_reflns_number_gt                1730
_reflns_number_total             3644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020258l.cif
_cod_data_source_block           crpcit
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'tricilinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_email' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_original_cell_volume        788.7(3)
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