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_7009077
_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_moiety         'C16 H24 Cu Fe N10, 4(H2 O), K'
_chemical_formula_sum            'C16 H32 Cu Fe K N10 O4'
_chemical_formula_weight         587.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 131.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.405(3)
_cell_length_b                   12.284(3)
_cell_length_c                   9.836(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      1.5
_cell_volume                     1301.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.478
_diffrn_measured_fraction_theta_max 0.478
_diffrn_measurement_device_type  'Siemens STADI4'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1156
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_time  90
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1156
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1601P)^2^+4.7622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2595
_reflns_number_gt                842
_reflns_number_total             1156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908485a.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1601P)^2^+4.7622P] 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^)+(0.1601P)^2^+4.7622P] 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        1301.7(5)
_cod_original_sg_symbol_H-M      'C 1 2/c 1'
_cod_database_code               7009077