[Mn2(bipym)(H2O)8]4+ and [Fe(bipy)(CN)4]− as building blocks in designing novel bipym- and cyanide-bridged heterobimetallic complexes (bipym = 2,2'-bipyrimidine and bipy = 2,2'-bipyridine)
Luminita Marilena Toma; Rodrigue Lescouëzec; Liviu Dan Toma; Francesc Lloret; Miguel Julve; Jacqueline Vaissermann; Marius Andruh; J. Chem. Soc., Dalton Trans.  (2002) 3171–3176; doi:10.1039/b202422p

data_7011641
_publ_section_title
;
 [Mn2(bipym)(H2O)8]4+ and [Fe(bipy)(CN)4]&#x2212; as building blocks in
 designing novel bipym- and cyanide-bridged heterobimetallic complexes
 (bipym = 2,2'-bipyrimidine and bipy = 2,2'-bipyridine)
;
_journal_issue                   16
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3171
_journal_page_last               3176
_journal_paper_doi               10.1039/b202422p
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' C36 H34 Fe2 Mn2 N16 O6 2+, (C14 H8 Fe N6 2+)2, (H2 O)12 '
_chemical_formula_sum            'C64 H74 Fe4 Mn2 N28 O18'
_chemical_formula_weight         1856.7
_chemical_name_systematic
;
?
;
_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
_audit_creation_date             01-06-26
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 107.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.624(3)
_cell_length_b                   14.927(2)
_cell_length_c                   21.767(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     4226.4(15)
_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  0.08
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8086
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        7.68
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       ' stick '
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.1038
_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     234
_refine_ls_number_reflns         1527
_refine_ls_R_factor_obs          0.0671
_refine_ls_shift/esd_max         0.215185
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0803
_reflns_number_observed          1527
_reflns_number_total             7415
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b202422p.txt
_cod_data_source_block           compound2
_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.

'_refine_ls_matrix_type' value ' full ' changed to 'full'
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_cell_volume        4226(1)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C64 H74 Fe4 Mn2 N28 O18  '
_cod_database_code               7011641