Iron(II)-octacyanoniobate(IV) ferromagnet with TC 43 K
Pinkowicz, Dawid; Podgajny, Robert; Pełka, Robert; Nitek, Wojciech; Bałanda, Maria; Makarewicz, Magdalena; Czapla, Mariusz; Żukrowski, Jan; Kapusta, Czesław; Zając, Dariusz; Sieklucka, Barbara; Dalton Transactions  (2009) 7771–7777; doi:10.1039/b908486j

data_7002274
_publ_section_title
;
 Iron(II)-octacyanoniobate(IV) ferromagnet with TC 43 K
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7771
_journal_page_last               7777
_journal_paper_doi               10.1039/b908486j
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C8 Fe2 N8 Nb1'
_chemical_formula_sum            'C32 H64 Fe8 N32 Nb4 O32'
_chemical_formula_weight         2227.08
_chemical_name_common            dpx
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-09-21T16:36:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.989(5)
_cell_length_b                   11.989(5)
_cell_length_c                   13.237(5)
_cell_measurement_reflns_used    3577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     1902.6(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0028683
_diffrn_orient_matrix_UB_12      0.0833123
_diffrn_orient_matrix_UB_13      -0.0029744
_diffrn_orient_matrix_UB_21      0.0320625
_diffrn_orient_matrix_UB_22      -0.0038492
_diffrn_orient_matrix_UB_23      -0.0768989
_diffrn_orient_matrix_UB_31      -0.0696902
_diffrn_orient_matrix_UB_32      0.0013595
_diffrn_orient_matrix_UB_33      -0.0291249
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6916
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.15
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+4.2132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                1025
_reflns_number_total             1140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908486j.txt
_cod_data_source_block           dp009
_cod_original_sg_symbol_Hall     -I4
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7002274