Structure and magnetic properties of two cyanide-bridged one-dimensional M‒CuII (M = FeIII or FeII) bimetallic assemblies from ferricyanide and CuN42+ (N4 = 1,4,8,11-tetraazacyclotetradecane and N,N '-bis(2-pyridylmethylene)-1,3-propanediamine) building blocks
Colacio, Enrique; Domínguez-Vera, José Manuel; Ghazi, Mustapha; Kivekäs, Raikko; María Moreno, José; Pajunen, Aarne; Journal of the Chemical Society, Dalton Transactions  (2000) 505–; doi:10.1039/a908485a

data_7009076
_publ_section_title
;
 Structure and magnetic properties of two cyanide-bridged
 one-dimensional M--CuII (M&#x2005;=&#x2005;FeIII or FeII) bimetallic
 assemblies from ferricyanide and CuN42+
 (N4&#x2005;=&#x2005;1,4,8,11-tetraazacyclotetradecane and
 N,N&#x200A;'-bis(2-pyridylmethylene)-1,3-propanediamine) building
 blocks
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              505
_journal_paper_doi               10.1039/a908485a
_journal_year                    2000
_chemical_formula_sum            'C30 H42 Cu2 Fe N13 O6.5'
_chemical_formula_weight         871.70
_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                102.78(4)
_cell_angle_beta                 101.86(4)
_cell_angle_gamma                109.95(5)
_cell_formula_units_Z            2
_cell_length_a                   11.592(6)
_cell_length_b                   12.226(6)
_cell_length_c                   14.737(5)
_cell_measurement_temperature    193(2)
_cell_volume                     1822.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.1141
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.612
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+3.0593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                3699
_reflns_number_total             5412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908485a.txt
_cod_data_source_block           MG716
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+3.0593P] 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^)+(0.0516P)^2^+3.0593P] 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        1822.4(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H42 Cu2 Fe N13 O6.50'
_cod_database_code               7009076