Synthesis, Crystal Structure, EXAFS, and Magnetic Properties of Catena [μ-Tris(1,2-bis(tetrazol-1-yl)propane-N1,N1')iron(II)] Bis(perchlorate). First Crystal Structure of an Iron(II) Spin-Crossover Chain Compound
Petra J. van Koningsbruggen; Yann Garcia; Olivier Kahn; Léopold Fournès; Huub Kooijman; Anthony L. Spek; Jaap G. Haasnoot; Jacques Moscovici; Karine Provost; Alain Michalowicz; Franz Renz; Philipp Gütlich; Inorganic Chemistry 39 (2000) 1891–1900; doi:10.1021/ic991118n

data_4320908
_publ_contact_author_address
;
    Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       spea@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. A.L. Spek'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
 Synthesis, Crystal Structure, EXAFS, and Magnetic Properties of Catena
 [\m-Tris(1,2-bis(tetrazol-1-yl)propane-N1,N1')iron(II)] Bis(perchlorate).
 First Crystal Structure of an Iron(II) Spin-Crossover Chain Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1891
_journal_page_last               1900
_journal_paper_doi               10.1021/ic991118n
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C15 H24 Fe N24), 4(Cl O3), 4(O)'
_chemical_formula_sum            'C30 H48 Cl4 Fe2 N48 O16'
_chemical_formula_weight         1590.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   11.0301(18)
_cell_length_b                   11.0301(18)
_cell_length_c                   14.5458(18)
_cell_measurement_temperature    100
_cell_volume                     1532.6(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4032
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.75
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1179
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                797
_reflns_number_total             1179
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic991118n_2.cif
_cod_data_source_block           S1704C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320908