[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_7011640
_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         ' C14 H8 Fe1 N6 1-, K 1+, H2O '
_chemical_formula_sum            'C14 H10 Fe K N6 O'
_chemical_formula_weight         373.22
_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             01-06-25
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90.13(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.052(2)
_cell_length_b                   12.345(2)
_cell_length_c                   12.886(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     1599.0(5)
_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       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3127
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.21
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       stick
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       none
_refine_ls_goodness_of_fit_obs   1.1238
_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     210
_refine_ls_number_reflns         1684
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.001758
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0446
_reflns_number_observed          1684
_reflns_number_total             2800
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b202422p.txt
_cod_data_source_block           compound1
_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        ' C14 H10 Fe1 K1 N6 O1 '
_cod_database_code               7011640