#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:22:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179892 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/88/7018861.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_7018861
loop_
_publ_author_name
'Zhou, Chun-Ding'
'Chen, Chao'
'Cai, Li-Xuan'
'Zhang, Jie'
_publ_section_title
;
 Solvent-modulated metamagnetism in an Fe(ii) system exhibiting a two-step
 field-induced magnetic transition.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5912
_journal_page_last               5918
_journal_paper_doi               10.1039/c2dt12260j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C12 H14 Fe3 N4 O16, 2(H2 O)'
_chemical_formula_sum            'C12 H18 Fe3 N4 O18'
_chemical_formula_weight         673.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.494(7)
_cell_angle_beta                 107.567(15)
_cell_angle_gamma                99.924(2)
_cell_formula_units_Z            1
_cell_length_a                   7.505(9)
_cell_length_b                   9.049(10)
_cell_length_c                   9.245(11)
_cell_measurement_reflns_used    606
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.4487
_cell_measurement_theta_min      2.5523
_cell_volume                     527.9(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4170
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0412
_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)+(0.0336P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                1849
_reflns_number_total             2402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12260j.txt
_cod_data_source_block           Fe1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.11101(7) 0.24631(5) 0.77182(5) 0.02015(15) Uani 1 1 d .
Fe2 Fe 0.0000 0.0000 0.0000 0.01915(17) Uani 1 2 d S
O1 O 0.1916(4) 0.5039(3) 0.8464(3) 0.0258(5) Uani 1 1 d .
O2 O 0.3202(4) 0.7074(3) 0.7921(3) 0.0337(6) Uani 1 1 d .
O3 O 0.3366(4) 0.5041(3) 0.1949(3) 0.0328(6) Uani 1 1 d .
O4 O 0.1385(4) 0.2424(3) 0.0107(3) 0.0249(5) Uani 1 1 d .
O5 O -0.0612(4) 0.0032(3) 0.3380(3) 0.0272(6) Uani 1 1 d .
N1 N 0.1061(4) 0.2699(3) 0.5402(3) 0.0189(6) Uani 1 1 d .
N2 N 0.0951(4) 0.1796(3) 0.2601(3) 0.0170(6) Uani 1 1 d .
C1 C 0.2413(5) 0.5573(4) 0.7523(4) 0.0210(7) Uani 1 1 d .
C2 C 0.1990(5) 0.4275(4) 0.5744(3) 0.0164(6) Uani 1 1 d .
C3 C 0.2456(5) 0.4678(4) 0.4578(4) 0.0222(7) Uani 1 1 d .
H3 H 0.3104 0.5774 0.4841 0.027 Uiso 1 1 calc R
C4 C 0.1912(5) 0.3374(4) 0.2995(4) 0.0169(6) Uani 1 1 d .
C5 C 0.2276(5) 0.3660(4) 0.1580(4) 0.0204(7) Uani 1 1 d .
C6 C 0.0474(5) 0.1466(4) 0.3782(4) 0.0188(7) Uani 1 1 d .
O1W O 0.4253(3) 0.2664(3) 0.8541(3) 0.0292(6) Uani 1 1 d .
H1 H 0.5004 0.3408 0.8501 0.044 Uiso 1 1 d R
H2 H 0.4733 0.2707 0.9484 0.044 Uiso 1 1 d R
O2W O -0.1977(4) 0.2146(3) 0.7138(3) 0.0386(7) Uani 1 1 d .
H4 H -0.2195 0.3016 0.7609 0.058 Uiso 1 1 d R
H5 H -0.2347 0.1834 0.6113 0.058 Uiso 1 1 d R
O3W O 0.2726(4) -0.0415(3) 0.0451(3) 0.0413(7) Uani 1 1 d .
H6 H 0.3528 -0.0142 0.1407 0.062 Uiso 1 1 d R
H7 H 0.2715 -0.1295 -0.0254 0.062 Uiso 1 1 d R
O4W O 0.4157(4) 0.9165(4) 0.6328(4) 0.0565(9) Uani 1 1 d .
H8 H 0.3649 0.8505 0.6617 0.085 Uiso 1 1 d R
H9 H 0.3893 1.0038 0.6672 0.085 Uiso 1 1 d 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'
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
O5 Fe1 O1 166.96(9) 2_556 .
O5 Fe1 O2W 92.41(10) 2_556 .
O1 Fe1 O2W 94.70(10) . .
O5 Fe1 O4 90.46(10) 2_556 1_556
O1 Fe1 O4 100.67(9) . 1_556
O2W Fe1 O4 88.22(10) . 1_556
O5 Fe1 O1W 85.22(9) 2_556 .
O1 Fe1 O1W 88.95(9) . .
O2W Fe1 O1W 172.85(9) . .
O4 Fe1 O1W 85.06(9) 1_556 .
O5 Fe1 N1 93.06(10) 2_556 .
O1 Fe1 N1 75.43(9) . .
O2W Fe1 N1 95.16(10) . .
O4 Fe1 N1 175.01(9) 1_556 .
O1W Fe1 N1 91.71(10) . .
O3W Fe2 O3W 180.00(13) . 2
O3W Fe2 N2 87.88(10) . 2
O3W Fe2 N2 92.12(10) 2 2
O3W Fe2 N2 92.12(10) . .
O3W Fe2 N2 87.88(10) 2 .
N2 Fe2 N2 180.00(10) 2 .
O3W Fe2 O4 88.43(12) . .
O3W Fe2 O4 91.57(12) 2 .
N2 Fe2 O4 104.79(11) 2 .
N2 Fe2 O4 75.21(11) . .
O3W Fe2 O4 91.57(12) . 2
O3W Fe2 O4 88.43(12) 2 2
N2 Fe2 O4 75.21(11) 2 2
N2 Fe2 O4 104.79(11) . 2
O4 Fe2 O4 180.00(18) . 2
C1 O1 Fe1 118.63(19) . .
C5 O4 Fe1 126.6(2) . 1_554
C5 O4 Fe2 116.2(2) . .
Fe1 O4 Fe2 117.15(9) 1_554 .
C6 O5 Fe1 147.0(2) . 2_556
C2 N1 C6 117.7(3) . .
C2 N1 Fe1 112.28(19) . .
C6 N1 Fe1 129.3(2) . .
C4 N2 C6 119.3(2) . .
C4 N2 Fe2 115.9(2) . .
C6 N2 Fe2 124.5(2) . .
O2 C1 O1 125.2(3) . .
O2 C1 C2 117.8(3) . .
O1 C1 C2 116.9(3) . .
N1 C2 C3 123.0(3) . .
N1 C2 C1 113.7(3) . .
C3 C2 C1 123.3(3) . .
C2 C3 C4 116.7(3) . .
C2 C3 H3 121.7 . .
C4 C3 H3 121.7 . .
N2 C4 C3 121.9(3) . .
N2 C4 C5 116.1(3) . .
C3 C4 C5 121.8(3) . .
O3 C5 O4 126.7(3) . .
O3 C5 C4 117.8(3) . .
O4 C5 C4 115.5(3) . .
O5 C6 N2 120.1(3) . .
O5 C6 N1 118.6(3) . .
N2 C6 N1 121.2(3) . .
Fe1 O1W H1 117.9 . .
Fe1 O1W H2 113.5 . .
H1 O1W H2 108.0 . .
Fe1 O2W H4 113.5 . .
Fe1 O2W H5 97.9 . .
H4 O2W H5 112.0 . .
Fe2 O3W H6 122.6 . .
Fe2 O3W H7 115.1 . .
H6 O3W H7 112.4 . .
H8 O4W H9 110.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O5 2.017(3) 2_556
Fe1 O1 2.088(3) .
Fe1 O2W 2.156(4) .
Fe1 O4 2.169(3) 1_556
Fe1 O1W 2.201(4) .
Fe1 N1 2.219(3) .
Fe2 O3W 2.089(3) .
Fe2 O3W 2.089(3) 2
Fe2 N2 2.152(3) 2
Fe2 N2 2.152(3) .
Fe2 O4 2.212(3) .
Fe2 O4 2.212(3) 2
O1 C1 1.253(4) .
O2 C1 1.248(4) .
O3 C5 1.230(4) .
O4 C5 1.277(4) .
O4 Fe1 2.169(3) 1_554
O5 C6 1.259(4) .
O5 Fe1 2.017(3) 2_556
N1 C2 1.347(4) .
N1 C6 1.375(4) .
N2 C4 1.341(4) .
N2 C6 1.360(4) .
C1 C2 1.525(4) .
C2 C3 1.374(4) .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C5 1.514(4) .
O1W H1 0.8199 .
O1W H2 0.8202 .
O2W H4 0.8200 .
O2W H5 0.8200 .
O3W H6 0.8201 .
O3W H7 0.8200 .
O4W H8 0.8200 .
O4W H9 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1 O3 0.82 1.94 2.758(4) 171.6 2_666
O1W H2 O2 0.82 2.34 3.148(5) 166.4 2_667
O1W H2 O1 0.82 2.57 3.028(4) 116.8 2_667
O2W H4 O3 0.82 2.06 2.854(4) 162.4 2_566
O2W H5 O4W 0.82 2.00 2.781(5) 159.8 2_566
O3W H6 O4W 0.82 2.03 2.835(4) 168.9 2_666
O3W H7 O2 0.82 1.97 2.766(4) 162.4 1_544
O4W H8 O2 0.82 2.12 2.911(5) 162.9 .
O4W H9 O1W 0.82 2.28 3.050(5) 156.9 1_565
O4W H9 O5 0.82 2.44 2.938(5) 120.3 2_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Fe1 O1 C1 14.0(6) 2_556 .
O2W Fe1 O1 C1 -108.8(3) . .
O4 Fe1 O1 C1 162.1(2) 1_556 .
O1W Fe1 O1 C1 77.3(3) . .
N1 Fe1 O1 C1 -14.7(2) . .
O3W Fe2 O4 C5 -84.7(2) . .
O3W Fe2 O4 C5 95.3(2) 2 .
N2 Fe2 O4 C5 -172.0(2) 2 .
N2 Fe2 O4 C5 8.0(2) . .
O4 Fe2 O4 C5 83(71) 2 .
O3W Fe2 O4 Fe1 95.10(12) . 1_554
O3W Fe2 O4 Fe1 -84.90(12) 2 1_554
N2 Fe2 O4 Fe1 7.71(14) 2 1_554
N2 Fe2 O4 Fe1 -172.29(14) . 1_554
O4 Fe2 O4 Fe1 -97(71) 2 1_554
O5 Fe1 N1 C2 -158.9(2) 2_556 .
O1 Fe1 N1 C2 14.8(2) . .
O2W Fe1 N1 C2 108.4(2) . .
O4 Fe1 N1 C2 -24.1(11) 1_556 .
O1W Fe1 N1 C2 -73.6(2) . .
O5 Fe1 N1 C6 11.5(3) 2_556 .
O1 Fe1 N1 C6 -174.7(3) . .
O2W Fe1 N1 C6 -81.2(3) . .
O4 Fe1 N1 C6 146.3(9) 1_556 .
O1W Fe1 N1 C6 96.8(3) . .
O3W Fe2 N2 C4 85.5(2) . .
O3W Fe2 N2 C4 -94.5(2) 2 .
N2 Fe2 N2 C4 -118(5) 2 .
O4 Fe2 N2 C4 -2.3(2) . .
O4 Fe2 N2 C4 177.7(2) 2 .
O3W Fe2 N2 C6 -101.3(3) . .
O3W Fe2 N2 C6 78.7(3) 2 .
N2 Fe2 N2 C6 55(5) 2 .
O4 Fe2 N2 C6 170.9(3) . .
O4 Fe2 N2 C6 -9.1(3) 2 .
Fe1 O1 C1 O2 -168.7(3) . .
Fe1 O1 C1 C2 12.1(4) . .
C6 N1 C2 C3 -3.4(5) . .
Fe1 N1 C2 C3 168.3(3) . .
C6 N1 C2 C1 174.7(3) . .
Fe1 N1 C2 C1 -13.6(3) . .
O2 C1 C2 N1 -177.3(3) . .
O1 C1 C2 N1 2.0(4) . .
O2 C1 C2 C3 0.8(5) . .
O1 C1 C2 C3 -179.9(3) . .
N1 C2 C3 C4 0.3(5) . .
C1 C2 C3 C4 -177.5(3) . .
C6 N2 C4 C3 0.8(5) . .
Fe2 N2 C4 C3 174.3(2) . .
C6 N2 C4 C5 -176.2(3) . .
Fe2 N2 C4 C5 -2.7(3) . .
C2 C3 C4 N2 1.0(5) . .
C2 C3 C4 C5 177.9(3) . .
Fe1 O4 C5 O3 -10.6(5) 1_554 .
Fe2 O4 C5 O3 169.1(3) . .
Fe1 O4 C5 C4 168.6(2) 1_554 .
Fe2 O4 C5 C4 -11.7(3) . .
N2 C4 C5 O3 -171.0(3) . .
C3 C4 C5 O3 12.0(5) . .
N2 C4 C5 O4 9.7(4) . .
C3 C4 C5 O4 -167.3(3) . .
Fe1 O5 C6 N2 51.4(5) 2_556 .
Fe1 O5 C6 N1 -132.3(3) 2_556 .
C4 N2 C6 O5 172.2(3) . .
Fe2 N2 C6 O5 -0.7(4) . .
C4 N2 C6 N1 -4.0(4) . .
Fe2 N2 C6 N1 -176.9(2) . .
C2 N1 C6 O5 -171.1(3) . .
Fe1 N1 C6 O5 18.9(4) . .
C2 N1 C6 N2 5.2(4) . .
Fe1 N1 C6 N2 -164.8(2) . .
