Poly[(2,2'-bipyridine)tetrakis(imidazolato)diiron(II)]: Structural and Spin-State Phase Transitions and Low-Temperature Magnetic Ordering in a Unique 2-Dimensional Material
Brian O. Patrick; William M. Reiff; Victor Sánchez; Alan Storr; Robert C. Thompson; Inorganic Chemistry 43 (2004) 2330–2339; doi:10.1021/ic030170n

data_4310770
_publ_contact_author_address
;
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, BC, Canada
V6T 1Z1
;
_publ_contact_author_email       ' thompson@chem.ubc.ca '
_publ_contact_author_fax         ' (604) 822-2847 '
_publ_contact_author_name        ' Prof. Robert Thompson'
_publ_contact_author_phone       ' (604) 822-4979 '
_publ_section_title
;
 Poly[(2,2'-bipyridine)tetrakis(imidazolato)diiron(II)]: Structural and
 Spin-State Phase Transitions and Low-Temperature Magnetic Ordering in a
 Unique 2-Dimensional Material
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2330
_journal_page_last               2339
_journal_paper_doi               10.1021/ic030170n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C22 H20 Fe2 N10'
_chemical_formula_weight         536.18
_chemical_name_systematic
;
  ?
;
_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                106.51(3)
_cell_angle_beta                 108.32(3)
_cell_angle_gamma                80.84(3)
_cell_formula_units_Z            2
_cell_length_a                   10.507(4)
_cell_length_b                   13.730(4)
_cell_length_c                   9.188(3)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      10.15
_cell_measurement_theta_min      5.03
_cell_volume                     1202.9(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7020
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        -1.13
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3798
_reflns_number_total             7020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030170n_1.cif
_cod_data_source_block           alpha
_cod_database_code               4310770