A novel two-dimensional honeycomb-like bimetallic iron(III)‒nickel(II) cyanide-bridged magnetic material [Ni(cyclam)]3[Fe(CN)6]2·nH2O(cyclam = 1,4,8,11-tetraazacyclodecane)
Colacio, Enrique; Domínguez-Vera, José M.; Ghazi, Mustapha; Moreno, José M.; Kivekäs, Raikko; Lloret, Francesc; Stoeckli-Evans, Helen; Chemical Communications  (1999) 987–; doi:10.1039/a902041a

data_7110531
_publ_section_title
;
 A novel two-dimensional honeycomb-like bimetallic iron(III)--nickel(II)
 cyanide-bridged magnetic material
 [Ni(cyclam)]3[Fe(CN)6]2&#x00B7;nH2O(cyclam =
 1,4,8,11-tetraazacyclodecane)
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              987
_journal_paper_doi               10.1039/a902041a
_journal_year                    1999
_chemical_formula_sum            'C42 H117 Fe2 N24 Ni3 O22.5'
_chemical_formula_weight         1606.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2yab'
_symmetry_space_group_name_H-M   'A 1 2/n 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                 91.176(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9384(12)
_cell_length_b                   16.7894(12)
_cell_length_c                   25.764(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.43
_cell_volume                     7757.8(10)
_computing_cell_refinement       'CELL (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie GmbH, Darmstadt,1997)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie GmbH, Darmstadt,1997)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.475
_diffrn_measured_fraction_theta_max 0.475
_diffrn_measurement_device_type  'STOE Image Plate Diffraction System'
_diffrn_measurement_method       'phi oscillation 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29143
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.958
_refine_ls_hydrogen_treatment    'riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1466
_refine_ls_wR_factor_obs         0.1326
_reflns_number_gt                4326
_reflns_number_total             7366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902041asup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0930P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7757.7(10)
_cod_original_sg_symbol_H-M      'A 2/n'
_cod_original_formula_sum        'C42 H117 Fe2 N24 Ni3 O22.50'
_cod_database_code               7110531