Coordination Polymers of Hexacyanotrimethylenecyclopropanediide and Its Monoanionic Radical: Synthesis, Structure, and Magnetic Properties
Anna M. Kutasi; David R. Turner; Paul Jensen; Boujemaa Moubaraki; Stuart R. Batten; Keith S. Murray; Inorganic Chemistry 50 (2011) 6673–6684; doi:10.1021/ic200591u

data_4325670
_publ_contact_author_address
;School of Chemistry
Monash University
Clayton
VIC 3800
Australia    
;
_publ_contact_author_email       keith.murray@monash.edu
_publ_contact_author_fax         '+61 3 9905 4597'
_publ_contact_author_name        'Keith S. Murray'
_publ_contact_author_phone       '+61 3 9905 4512'
_publ_section_title
;
 Coordination Polymers of Hexacyanotrimethylenecyclopropanediide and Its
 Monoanionic Radical: Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6673
_journal_page_last               6684
_journal_paper_doi               10.1021/ic200591u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H4 Fe N12 O2, 2(C16 H36 N)'
_chemical_formula_sum            'C56 H76 Fe N14 O2'
_chemical_formula_weight         1033.16
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.516(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9598(1)
_cell_length_b                   18.8191(2)
_cell_length_c                   13.9049(2)
_cell_measurement_reflns_used    33798
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      3.16
_cell_volume                     2862.54(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33798
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0393P)^2^+0.6283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                4547
_reflns_number_total             6780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200591u_si_001_4.cif
_cod_data_source_block           1Fe
_cod_database_code               4325670