A cyano-bridged trimeric complex [Mn(CH~3~OH)~2~(H~2~O)~2~][Fe(bpb)(CN)~2~]~2~·2H~2~O [bpb^2{-^} is 1,2-bis(pyridine-2-carboxamido)benzenate]
Ni, Zhong-Hai; Kou, Hui-Zhong; Zhang, Li-Fang; Jiang, Yun-Bo; Cui, Ai-Li; Acta Crystallographica Section E 61 (2005) m796–m798; doi:10.1107/S1600536805009530

data_2205488
_publ_section_title
;
 A cyano-bridged trimeric complex
 [Mn(CH~3~OH)~2~(H~2~O)~2~][Fe(bpb)(CN)~2~]~2~&#x00B7;2H~2~O [bpb^2{-^}
 is 1,2-bis(pyridine-2-carboxamido)benzenate]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m796
_journal_page_last               m798
_journal_paper_doi               10.1107/S1600536805009530
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mn Fe2 (C18 H12 N4 O2)2 (C N)4 (C H4 O)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C42 H36 Fe2 Mn N12 O8, 2H2 O'
_chemical_formula_sum            'C42 H40 Fe2 Mn N12 O10'
_chemical_formula_weight         1039.50
_chemical_name_systematic
;
diaquadi-\m-cyano-dicyanodimethanolbis[N,N'-o-phenylenebis(pyridine-2-
carboxamidato)]diiron(III)manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.834(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.011(3)
_cell_length_b                   13.247(2)
_cell_length_c                   12.701(2)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.35
_cell_volume                     2256.3(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4141
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0733P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                3403
_reflns_number_total             3946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6160.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2256.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205488
_cod_database_fobs_code          2205488