Cyanide-bridged Fe(III)‒Co(II) bis double zigzag chains with a slow relaxation of the magnetisation
Toma, Luminita Marilena; Lescouëzec, Rodrigue; Lloret, Francesc; Julve, Miguel; Vaissermann, Jacqueline; Verdaguer, Michel; Chemical Communications (Cambridge, United Kingdom)  (2003) 1850–1851; doi:10.1039/b302182n

data_7103801
_publ_section_title
;
 Cyanide-bridged Fe(III)--Co(II) bis double zigzag chains with a slow
 relaxation of the magnetisation
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1850
_journal_page_last               1851
_journal_paper_doi               10.1039/b302182n
_journal_year                    2003
_chemical_formula_moiety
' C28 H18 Fe2 Mn1 N12 O1 N12, C2 H3 N1, (H2 O1)0.5 '
_chemical_formula_sum            'C30 H22 Fe2 Mn N13 O1.5'
_chemical_formula_weight         755.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.42(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.956(5)
_cell_length_b                   7.464(3)
_cell_length_c                   21.214(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      12
_cell_volume                     3140(1)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6836
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        4.62
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.34
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            'red '
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       'stick '
_exptl_crystal_F_000             1519.59
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       107
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0593
_refine_ls_hydrogen_treatment
;
H atoms placed geometrically after each cycle, one overall isotropic
thermal parameter refined.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4418
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         0.090164
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0494
_reflns_number_observed          4418
_reflns_number_total             6134
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b302182n.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C30 H22 Fe2 Mn1 N13 O1.50 '
_cod_database_code               7103801