#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7200278
loop_
_publ_author_name
'Zhao, Chong-Chao'
'Ni, Wei-Wei'
'Tao, Jun'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Ligand-directed assembly of cyanide-bridged bimetallic MnIIFeIII
 coordination polymers based on the pentacyanoferrite(III) building
 blocks
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              632
_journal_paper_doi               10.1039/b812117f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C18 H14 Fe Mn N9 O'
_chemical_formula_weight         483.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.199(8)
_cell_length_b                   7.258(4)
_cell_length_c                   22.234(15)
_cell_measurement_reflns_used    2499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3.09
_cell_volume                     2130(2)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2499
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+3.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                2157
_reflns_number_total             2499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812117f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7200278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x, -y+1/2, z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z-1/2'
'-x, y-1/2, -z'
'x-1/2, y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25179(3) -0.2500 0.216633(19) 0.02125(11) Uani 1 2 d S . .
Mn1 Mn 0.47062(3) 0.2500 0.321503(19) 0.01988(11) Uani 1 2 d S . .
C1 C 0.34881(15) -0.0653(3) 0.24207(10) 0.0266(4) Uani 1 1 d . . .
C2 C 0.3160(2) -0.2500 0.13951(15) 0.0372(8) Uani 1 2 d S . .
C3 C 0.15559(15) -0.4355(3) 0.18973(9) 0.0265(4) Uani 1 1 d . . .
C4 C 0.2378(3) -0.2500 0.35263(16) 0.0442(9) Uani 1 2 d S . .
H4 H 0.3076 -0.2500 0.3584 0.053 Uiso 1 2 calc SR . .
C5 C 0.1684(3) -0.2500 0.39665(17) 0.0529(11) Uani 1 2 d S . .
H5 H 0.1806 -0.2500 0.4378 0.063 Uiso 1 2 calc SR . .
C6 C 0.0920(2) -0.2500 0.30984(16) 0.0380(8) Uani 1 2 d S . .
H6 H 0.0409 -0.2500 0.2810 0.046 Uiso 1 2 calc SR . .
C7 C 0.5655(3) 0.2500 0.45229(16) 0.0443(9) Uani 1 2 d S . .
H7 H 0.6247 0.2500 0.4296 0.053 Uiso 1 2 calc SR . .
C8 C 0.5738(3) 0.2500 0.51411(17) 0.0536(11) Uani 1 2 d S . .
H8 H 0.6370 0.2500 0.5326 0.064 Uiso 1 2 calc SR . .
C9 C 0.4868(3) 0.2500 0.54755(17) 0.0560(11) Uani 1 2 d S . .
H9 H 0.4899 0.2500 0.5893 0.067 Uiso 1 2 calc SR . .
C10 C 0.3946(3) 0.2500 0.51867(16) 0.0490(10) Uani 1 2 d S . .
H10 H 0.3348 0.2500 0.5408 0.059 Uiso 1 2 calc SR . .
C11 C 0.3917(3) 0.2500 0.45639(15) 0.0332(7) Uani 1 2 d S . .
C12 C 0.2961(3) 0.2500 0.42133(15) 0.0355(8) Uani 1 2 d S . .
C13 C 0.2011(3) 0.2500 0.44794(19) 0.0612(13) Uani 1 2 d S . .
H13 H 0.1951 0.2500 0.4896 0.073 Uiso 1 2 calc SR . .
C14 C 0.1160(3) 0.2500 0.4123(2) 0.0738(15) Uani 1 2 d S . .
H14 H 0.0519 0.2500 0.4298 0.089 Uiso 1 2 calc SR . .
C15 C 0.1261(3) 0.2500 0.3511(2) 0.0565(11) Uani 1 2 d S . .
H15 H 0.0695 0.2500 0.3262 0.068 Uiso 1 2 calc SR . .
C16 C 0.2222(3) 0.2500 0.32755(18) 0.0417(8) Uani 1 2 d S . .
H16 H 0.2293 0.2500 0.2859 0.050 Uiso 1 2 calc SR . .
N1 N 0.40462(13) 0.0425(3) 0.25959(9) 0.0362(5) Uani 1 1 d . . .
N4 N 0.19021(19) -0.2500 0.29789(12) 0.0283(6) Uani 1 2 d S . .
N6 N 0.4773(2) 0.2500 0.42335(12) 0.0315(6) Uani 1 2 d S . .
N7 N 0.3062(2) 0.2500 0.36137(12) 0.0330(6) Uani 1 2 d S . .
N8 N 0.3599(3) -0.2500 0.09494(15) 0.0716(13) Uani 1 2 d S . .
N5 N 0.0766(2) -0.2500 0.36894(14) 0.0464(8) Uani 1 2 d S . .
H5A H 0.0186 -0.2500 0.3866 0.056 Uiso 1 2 calc SR . .
N3 N 0.09642(13) -0.5431(3) 0.17670(9) 0.0359(4) Uani 1 1 d . . .
O1W O 0.8441(12) 0.2500 0.4514(5) 0.234(12) Uani 0.50 2 d SP . .
O1W' O 0.8384(10) 0.2500 0.4072(9) 0.185(7) Uani 0.50 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 88.22(10) . . ?
C2 Fe1 C1 88.22(10) . 3_545 ?
C1 Fe1 C1 87.51(13) . 3_545 ?
C2 Fe1 C3 90.77(10) . 3_545 ?
C1 Fe1 C3 92.43(10) . 3_545 ?
C1 Fe1 C3 178.99(9) 3_545 3_545 ?
C2 Fe1 C3 90.77(10) . . ?
C1 Fe1 C3 178.99(9) . . ?
C1 Fe1 C3 92.43(10) 3_545 . ?
C3 Fe1 C3 87.60(13) 3_545 . ?
C2 Fe1 N4 177.93(12) . . ?
C1 Fe1 N4 90.29(9) . . ?
C1 Fe1 N4 90.29(9) 3_545 . ?
C3 Fe1 N4 90.73(9) 3_545 . ?
C3 Fe1 N4 90.73(9) . . ?
N1 Mn1 N1 85.50(11) . 3 ?
N1 Mn1 N3 139.24(8) . 8_666 ?
N1 Mn1 N3 81.21(8) 3 8_666 ?
N1 Mn1 N3 81.21(8) . 6_656 ?
N1 Mn1 N3 139.24(8) 3 6_656 ?
N3 Mn1 N3 84.23(11) 8_666 6_656 ?
N1 Mn1 N6 129.45(7) . . ?
N1 Mn1 N6 129.45(7) 3 . ?
N3 Mn1 N6 87.32(7) 8_666 . ?
N3 Mn1 N6 87.32(7) 6_656 . ?
N1 Mn1 N7 82.60(8) . . ?
N1 Mn1 N7 82.60(8) 3 . ?
N3 Mn1 N7 132.83(6) 8_666 . ?
N3 Mn1 N7 132.83(7) 6_656 . ?
N6 Mn1 N7 70.01(10) . . ?
N1 C1 Fe1 177.0(2) . . ?
N8 C2 Fe1 176.0(3) . . ?
N3 C3 Fe1 176.4(2) . . ?
C5 C4 N4 109.6(3) . . ?
C5 C4 H4 125.2 . . ?
N4 C4 H4 125.2 . . ?
C4 C5 N5 106.1(3) . . ?
C4 C5 H5 126.9 . . ?
N5 C5 H5 126.9 . . ?
N4 C6 N5 110.4(3) . . ?
N4 C6 H6 124.8 . . ?
N5 C6 H6 124.8 . . ?
N6 C7 C8 123.5(4) . . ?
N6 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N6 C11 C10 121.4(3) . . ?
N6 C11 C12 115.3(3) . . ?
C10 C11 C12 123.3(3) . . ?
N7 C12 C13 121.0(3) . . ?
N7 C12 C11 115.9(3) . . ?
C13 C12 C11 123.0(3) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
N7 C16 C15 123.4(4) . . ?
N7 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C1 N1 Mn1 158.32(19) . . ?
C6 N4 C4 105.7(3) . . ?
C6 N4 Fe1 125.8(2) . . ?
C4 N4 Fe1 128.5(2) . . ?
C7 N6 C11 118.0(3) . . ?
C7 N6 Mn1 121.2(2) . . ?
C11 N6 Mn1 120.8(2) . . ?
C16 N7 C12 118.4(3) . . ?
C16 N7 Mn1 123.7(2) . . ?
C12 N7 Mn1 118.0(2) . . ?
C6 N5 C5 108.2(3) . . ?
C6 N5 H5A 125.9 . . ?
C5 N5 H5A 125.9 . . ?
C3 N3 Mn1 164.03(19) . 6_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.913(4) . ?
Fe1 C1 1.938(2) . ?
Fe1 C1 1.938(2) 3_545 ?
Fe1 C3 1.945(2) 3_545 ?
Fe1 C3 1.945(2) . ?
Fe1 N4 1.981(3) . ?
Mn1 N1 2.218(2) . ?
Mn1 N1 2.218(2) 3 ?
Mn1 N3 2.239(2) 8_666 ?
Mn1 N3 2.239(2) 6_656 ?
Mn1 N6 2.266(3) . ?
Mn1 N7 2.344(3) . ?
C1 N1 1.143(3) . ?
C2 N8 1.148(5) . ?
C3 N3 1.142(3) . ?
C4 C5 1.340(5) . ?
C4 N4 1.370(4) . ?
C4 H4 0.9300 . ?
C5 N5 1.359(5) . ?
C5 H5 0.9300 . ?
C6 N4 1.324(4) . ?
C6 N5 1.330(5) . ?
C6 H6 0.9300 . ?
C7 N6 1.330(4) . ?
C7 C8 1.379(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 N6 1.348(4) . ?
C11 C12 1.484(5) . ?
C12 N7 1.340(4) . ?
C12 C13 1.385(5) . ?
C13 C14 1.375(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9300 . ?
C16 N7 1.340(4) . ?
C16 H16 0.9300 . ?
N5 H5A 0.8600 . ?
N3 Mn1 2.239(2) 6_556 ?
O1W O1W' 0.986(19) . ?
