High Spin and Spin-Crossover Two-Dimensional Coordination Polymers Containing FeII(tetrazol-2-yl)4(solv)2 (solv = Ethanol, Acetonitrile) Cores Linked by Flexible/Elastic Spacers
Agata Białońska; Robert Bronisz; Inorganic Chemistry 49 (2010) 4534–4542; doi:10.1021/ic9024603

data_4315571
_publ_contact_author_address
;
Faculty of Chemistry
University of Wroc\/law
14. F. Joliot-Curie
50-383 Wroc\/law
Poland
;
_publ_contact_author_email       bron@wchuwr.pl
_publ_contact_author_name        'dr Robert Bronisz'
_publ_section_title
;
 High Spin and Spin-Crossover Two-Dimensional Coordination Polymers
 Containing FeII(tetrazol-2-yl)4(solv)2 (solv = Ethanol, Acetonitrile)
 Cores Linked by Flexible/Elastic Spacers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4534
_journal_page_last               4542
_journal_paper_doi               10.1021/ic9024603
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C20 H34 Fe N18, 2(Cl O4)'
_chemical_formula_sum            'C20 H34 Cl2 Fe N18 O8'
_chemical_formula_weight         781.40
_chemical_name_systematic
;
catena-[bis(\m~2~-1,6-di(tetrazol-2-yl)hexane)-bis(acetonitrile)]-iron(II)
diperchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.28(3)
_cell_angle_beta                 90.61(3)
_cell_angle_gamma                65.87(4)
_cell_formula_units_Z            1
_cell_length_a                   9.530(2)
_cell_length_b                   9.359(2)
_cell_length_c                   11.518(3)
_cell_measurement_reflns_used    4407
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      3.29
_cell_volume                     869.3(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7002
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3387
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2476
_reflns_number_total             3387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9024603_si_001_6.cif
_cod_data_source_block           2_at_125K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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 
;
_cod_original_cell_volume        869.3(3)
_cod_database_code               4315571