#------------------------------------------------------------------------------
#$Date: 2018-08-12 06:52:32 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/06/7030621.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_7030621
loop_
_publ_author_name
'Zhang, Daopeng'
'Wang, Hailong'
'Chen, Yuting'
'Zhang, Lifang'
'Tian, Laijin'
'Ni, Zhong-Hai'
'Jiang, Jianzhuang'
_publ_section_title
;
 Synthesis, structure, and magnetic properties of cyanide-bridged
 low-dimensional heterometallic FeIII--MnII complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9418
_journal_page_last               9425
_journal_paper_doi               10.1039/b909717a
_journal_year                    2009
_chemical_formula_sum            'C19 H18 Fe K N4 O3'
_chemical_formula_weight         445.32
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.295(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.380(2)
_cell_length_b                   7.6456(15)
_cell_length_c                   21.151(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1963.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15467
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.8979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2927
_reflns_number_total             3442
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7002695
_cod_data_source_file            b909717a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1963.3(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7030621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Fe1 Fe 0.50532(2) 0.72993(4) 0.187363(15) 0.03342(12) Uani 1 1 d .
K1 K 0.69586(4) 0.08968(7) 0.24564(3) 0.04906(17) Uani 1 1 d D
O1 O 0.61614(13) 0.8471(2) 0.15252(7) 0.0407(4) Uani 1 1 d .
O2 O 0.59733(12) 0.7527(2) 0.27102(7) 0.0375(4) Uani 1 1 d .
O3 O 0.5489(2) 0.2757(4) 0.31033(12) 0.0930(8) Uani 1 1 d D
H20 H 0.4918 0.2926 0.2714 0.112 Uiso 1 1 d RD
N1 N 0.62140(18) 0.3762(3) 0.16938(11) 0.0515(5) Uani 1 1 d .
N2 N 0.3958(2) 1.0874(3) 0.20997(12) 0.0566(6) Uani 1 1 d .
N3 N 0.41207(16) 0.6925(3) 0.10522(10) 0.0432(5) Uani 1 1 d .
N4 N 0.38920(15) 0.6196(3) 0.22020(10) 0.0421(5) Uani 1 1 d .
C1 C 0.57616(18) 0.5041(3) 0.17520(11) 0.0391(5) Uani 1 1 d .
C2 C 0.43486(18) 0.9571(3) 0.20049(11) 0.0394(5) Uani 1 1 d .
C3 C 0.4401(2) 0.7112(3) 0.05061(12) 0.0479(6) Uani 1 1 d .
H7 H 0.3884 0.6812 0.0141 0.057 Uiso 1 1 calc R
C4 C 0.5444(2) 0.7744(3) 0.04095(12) 0.0449(6) Uani 1 1 d .
C5 C 0.5624(3) 0.7817(4) -0.02268(13) 0.0603(8) Uani 1 1 d .
H5 H 0.5087 0.7389 -0.0561 0.072 Uiso 1 1 calc R
C6 C 0.6576(3) 0.8506(5) -0.03643(14) 0.0683(9) Uani 1 1 d .
H4 H 0.6684 0.8537 -0.0787 0.082 Uiso 1 1 calc R
C7 C 0.7369(3) 0.9152(4) 0.01284(14) 0.0653(8) Uani 1 1 d .
H3 H 0.8015 0.9616 0.0037 0.078 Uiso 1 1 calc R
C8 C 0.7217(2) 0.9117(4) 0.07542(13) 0.0537(7) Uani 1 1 d .
H2 H 0.7762 0.9572 0.1078 0.064 Uiso 1 1 calc R
C9 C 0.6264(2) 0.8415(3) 0.09175(11) 0.0404(5) Uani 1 1 d .
C10 C 0.3756(2) 0.6271(3) 0.27846(13) 0.0492(6) Uani 1 1 d .
H10 H 0.3119 0.5775 0.2878 0.059 Uiso 1 1 calc R
C11 C 0.4512(2) 0.7064(4) 0.33033(12) 0.0458(6) Uani 1 1 d .
C12 C 0.4196(3) 0.7205(4) 0.39067(15) 0.0634(8) Uani 1 1 d .
H12 H 0.3490 0.6859 0.3942 0.076 Uiso 1 1 calc R
C13 C 0.4882(3) 0.7826(5) 0.44359(15) 0.0749(10) Uani 1 1 d .
H13 H 0.4653 0.7916 0.4828 0.090 Uiso 1 1 calc R
C14 C 0.5936(3) 0.8326(5) 0.43808(14) 0.0698(9) Uani 1 1 d .
H14 H 0.6414 0.8757 0.4742 0.084 Uiso 1 1 calc R
C15 C 0.6293(2) 0.8200(4) 0.38067(12) 0.0524(7) Uani 1 1 d .
H15 H 0.7011 0.8521 0.3790 0.063 Uiso 1 1 calc R
C16 C 0.5593(2) 0.7598(3) 0.32469(11) 0.0391(5) Uani 1 1 d .
C17 C 0.3004(2) 0.6348(4) 0.11001(14) 0.0572(7) Uani 1 1 d .
H8A H 0.2684 0.5654 0.0726 0.069 Uiso 1 1 calc R
H8B H 0.2534 0.7352 0.1122 0.069 Uiso 1 1 calc R
C18 C 0.3109(2) 0.5266(4) 0.17055(14) 0.0545(7) Uani 1 1 d .
H9A H 0.2400 0.5158 0.1832 0.065 Uiso 1 1 calc R
H9B H 0.3380 0.4105 0.1637 0.065 Uiso 1 1 calc R
C19 C 0.4986(4) 0.2480(5) 0.3623(2) 0.0894(12) Uani 1 1 d .
H19A H 0.5152 0.1321 0.3789 0.134 Uiso 1 1 calc R
H19B H 0.4203 0.2606 0.3488 0.134 Uiso 1 1 calc R
H19C H 0.5252 0.3321 0.3954 0.134 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 Fe1 N3 94.10(8) . .
O1 Fe1 N4 177.37(8) . .
N3 Fe1 N4 84.30(9) . .
O1 Fe1 O2 88.37(7) . .
N3 Fe1 O2 176.44(8) . .
N4 Fe1 O2 93.33(8) . .
O1 Fe1 C1 89.36(9) . .
N3 Fe1 C1 87.43(9) . .
N4 Fe1 C1 92.65(9) . .
O2 Fe1 C1 90.04(8) . .
O1 Fe1 C2 90.70(8) . .
N3 Fe1 C2 93.13(9) . .
N4 Fe1 C2 87.30(9) . .
O2 Fe1 C2 89.40(8) . .
C1 Fe1 C2 179.44(9) . .
O1 Fe1 K1 46.68(5) . 1_565
N3 Fe1 K1 130.63(7) . 1_565
N4 Fe1 K1 133.44(7) . 1_565
O2 Fe1 K1 52.83(5) . 1_565
C1 Fe1 K1 115.18(7) . 1_565
C2 Fe1 K1 64.50(7) . 1_565
O1 Fe1 K1 63.87(5) . 2_655
N3 Fe1 K1 131.28(7) . 2_655
N4 Fe1 K1 118.74(6) . 2_655
O2 Fe1 K1 47.92(5) . 2_655
C1 Fe1 K1 52.04(6) . 2_655
C2 Fe1 K1 127.52(7) . 2_655
K1 Fe1 K1 64.990(14) 1_565 2_655
O1 K1 N1 94.86(6) 1_545 .
O1 K1 O3 120.43(7) 1_545 .
N1 K1 O3 73.44(7) . .
O1 K1 O2 113.64(5) 1_545 2_645
N1 K1 O2 78.03(6) . 2_645
O3 K1 O2 119.92(7) . 2_645
O1 K1 O2 55.66(5) 1_545 1_545
N1 K1 O2 134.10(6) . 1_545
O3 K1 O2 91.31(7) . 1_545
O2 K1 O2 142.84(5) 2_645 1_545
O1 K1 C1 114.33(6) 1_545 2_645
N1 K1 C1 130.89(7) . 2_645
O3 K1 C1 116.74(7) . 2_645
O2 K1 C1 54.70(6) 2_645 2_645
O2 K1 C1 94.81(6) 1_545 2_645
O1 K1 N1 100.43(6) 1_545 2_645
N1 K1 N1 152.24(5) . 2_645
O3 K1 N1 116.69(7) . 2_645
O2 K1 N1 74.65(6) 2_645 2_645
O2 K1 N1 73.27(5) 1_545 2_645
C1 K1 N1 21.55(6) 2_645 2_645
O1 K1 C2 53.02(6) 1_545 1_545
N1 K1 C2 83.14(6) . 1_545
O3 K1 C2 67.51(7) . 1_545
O2 K1 C2 155.96(5) 2_645 1_545
O2 K1 C2 51.31(5) 1_545 1_545
C1 K1 C2 145.97(7) 2_645 1_545
N1 K1 C2 124.51(6) 2_645 1_545
O1 K1 Fe1 30.30(3) 1_545 1_545
N1 K1 Fe1 106.15(5) . 1_545
O3 K1 Fe1 96.08(6) . 1_545
O2 K1 Fe1 142.79(4) 2_645 1_545
O2 K1 Fe1 31.22(3) 1_545 1_545
C1 K1 Fe1 119.11(5) 2_645 1_545
N1 K1 Fe1 98.60(5) 2_645 1_545
C2 K1 Fe1 32.46(5) 1_545 1_545
O1 K1 Fe1 129.61(4) 1_545 2_645
N1 K1 Fe1 100.40(5) . 2_645
O3 K1 Fe1 109.95(6) . 2_645
O2 K1 Fe1 29.02(3) 2_645 2_645
O2 K1 Fe1 125.43(3) 1_545 2_645
C1 K1 Fe1 30.64(5) 2_645 2_645
N1 K1 Fe1 52.19(4) 2_645 2_645
C2 K1 Fe1 175.00(4) 1_545 2_645
Fe1 K1 Fe1 147.147(19) 1_545 2_645
O1 K1 K1 137.83(4) 1_545 2_655
N1 K1 K1 49.32(5) . 2_655
O3 K1 K1 75.19(6) . 2_655
O2 K1 K1 46.66(3) 2_645 2_655
O2 K1 K1 164.68(4) 1_545 2_655
C1 K1 K1 85.13(5) 2_645 2_655
N1 K1 K1 106.04(5) 2_645 2_655
C2 K1 K1 126.38(5) 1_545 2_655
Fe1 K1 K1 155.24(2) 1_545 2_655
Fe1 K1 K1 55.469(15) 2_645 2_655
O1 K1 K1 57.53(4) 1_545 2_645
N1 K1 K1 147.58(6) . 2_645
O3 K1 K1 133.21(6) . 2_645
O2 K1 K1 96.77(4) 2_645 2_645
O2 K1 K1 46.36(3) 1_545 2_645
C1 K1 K1 60.68(5) 2_645 2_645
N1 K1 K1 43.17(4) 2_645 2_645
C2 K1 K1 91.13(5) 1_545 2_645
Fe1 K1 K1 59.541(16) 1_545 2_645
Fe1 K1 K1 87.73(2) 2_645 2_645
K1 K1 K1 141.98(3) 2_655 2_645
C9 O1 Fe1 125.26(15) . .
C9 O1 K1 129.24(14) . 1_565
Fe1 O1 K1 103.02(6) . 1_565
C16 O2 Fe1 123.63(15) . .
C16 O2 K1 126.25(13) . 2_655
Fe1 O2 K1 103.06(6) . 2_655
C16 O2 K1 110.65(14) . 1_565
Fe1 O2 K1 95.95(6) . 1_565
K1 O2 K1 86.98(4) 2_655 1_565
C19 O3 K1 137.1(2) . .
C19 O3 H20 108.9 . .
K1 O3 H20 94.9 . .
C1 N1 K1 136.6(2) . .
C1 N1 K1 78.63(16) . 2_655
K1 N1 K1 87.50(6) . 2_655
C3 N3 C17 121.4(2) . .
C3 N3 Fe1 125.64(18) . .
C17 N3 Fe1 112.98(17) . .
C10 N4 C18 121.3(2) . .
C10 N4 Fe1 125.55(18) . .
C18 N4 Fe1 113.14(17) . .
N1 C1 Fe1 177.1(2) . .
N1 C1 K1 79.82(15) . 2_655
Fe1 C1 K1 97.32(9) . 2_655
N2 C2 Fe1 177.9(2) . .
N2 C2 K1 95.99(18) . 1_565
Fe1 C2 K1 83.03(7) . 1_565
N3 C3 C4 125.4(2) . .
N3 C3 H7 117.3 . .
C4 C3 H7 117.3 . .
C5 C4 C9 119.0(3) . .
C5 C4 C3 117.8(2) . .
C9 C4 C3 123.0(2) . .
C6 C5 C4 121.4(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 119.5(3) . .
C5 C6 H4 120.3 . .
C7 C6 H4 120.3 . .
C8 C7 C6 120.7(3) . .
C8 C7 H3 119.6 . .
C6 C7 H3 119.6 . .
C7 C8 C9 121.8(3) . .
C7 C8 H2 119.1 . .
C9 C8 H2 119.1 . .
O1 C9 C8 118.4(2) . .
O1 C9 C4 124.0(2) . .
C8 C9 C4 117.6(2) . .
N4 C10 C11 124.7(2) . .
N4 C10 H10 117.7 . .
C11 C10 H10 117.7 . .
C12 C11 C16 119.0(3) . .
C12 C11 C10 118.1(3) . .
C16 C11 C10 122.8(2) . .
C13 C12 C11 122.4(3) . .
C13 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C12 C13 C14 118.5(3) . .
C12 C13 H13 120.8 . .
C14 C13 H13 120.8 . .
C15 C14 C13 121.7(3) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C16 121.1(3) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
O2 C16 C15 118.6(2) . .
O2 C16 C11 124.2(2) . .
C15 C16 C11 117.3(2) . .
N3 C17 C18 107.29(19) . .
N3 C17 H8A 110.3 . .
C18 C17 H8A 110.3 . .
N3 C17 H8B 110.3 . .
C18 C17 H8B 110.3 . .
H8A C17 H8B 108.5 . .
N4 C18 C17 106.1(2) . .
N4 C18 H9A 110.5 . .
C17 C18 H9A 110.5 . .
N4 C18 H9B 110.5 . .
C17 C18 H9B 110.5 . .
H9A C18 H9B 108.7 . .
O3 C19 H19A 109.5 . .
O3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9036(16) .
Fe1 N3 1.9099(19) .
Fe1 N4 1.911(2) .
Fe1 O2 1.9154(16) .
Fe1 C1 1.976(3) .
Fe1 C2 1.987(3) .
Fe1 K1 3.6756(8) 1_565
Fe1 K1 3.8459(9) 2_655
K1 O1 2.7445(17) 1_545
K1 N1 2.769(2) .
K1 O3 2.860(3) .
K1 O2 2.9302(17) 2_645
K1 O2 2.9447(17) 1_545
K1 C1 3.057(2) 2_645
K1 N1 3.069(2) 2_645
K1 C2 3.342(2) 1_545
K1 Fe1 3.6756(8) 1_545
K1 Fe1 3.8459(9) 2_645
K1 K1 4.0433(8) 2_655
K1 K1 4.0433(8) 2_645
O1 C9 1.317(3) .
O1 K1 2.7445(17) 1_565
O2 C16 1.312(3) .
O2 K1 2.9302(17) 2_655
O2 K1 2.9447(17) 1_565
O3 C19 1.382(4) .
O3 H20 0.9824 .
N1 C1 1.145(3) .
N1 K1 3.069(2) 2_655
N2 C2 1.142(3) .
N3 C3 1.277(3) .
N3 C17 1.473(3) .
N4 C10 1.277(3) .
N4 C18 1.466(3) .
C1 K1 3.057(2) 2_655
C2 K1 3.342(2) 1_565
C3 C4 1.431(4) .
C3 H7 0.9300 .
C4 C5 1.408(4) .
C4 C9 1.421(3) .
C5 C6 1.373(5) .
C5 H5 0.9300 .
C6 C7 1.376(5) .
C6 H4 0.9300 .
C7 C8 1.373(4) .
C7 H3 0.9300 .
C8 C9 1.399(4) .
C8 H2 0.9300 .
C10 C11 1.430(4) .
C10 H10 0.9300 .
C11 C12 1.410(4) .
C11 C16 1.427(4) .
C12 C13 1.352(5) .
C12 H12 0.9300 .
C13 C14 1.386(5) .
C13 H13 0.9300 .
C14 C15 1.374(4) .
C14 H14 0.9300 .
C15 C16 1.401(4) .
C15 H15 0.9300 .
C17 C18 1.508(4) .
C17 H8A 0.9700 .
C17 H8B 0.9700 .
C18 H9A 0.9700 .
C18 H9B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
