#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301124.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_4301124
loop_
_publ_author_name
'Yusuke Yoshida'
'Katsuya Inoue'
'Mohamedally Kurmoo'
_publ_contact_author             'Katsuya Inoue'
_publ_contact_author_email       kxi@hiroshima-u.ac.jp
_publ_section_title
;
On the Nature of the Reversibility of Hydration-Dehydration on the
Crystal Structure and Magnetism of the Ferrimagnet
[MnII(enH)(H2O)][CrIII(CN)6].H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              267
_journal_page_last               276
_journal_paper_doi               10.1021/ic801734x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C8 H13 Cr Mn N8 O2'
_chemical_formula_weight         360.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_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                   7.5177(8)
_cell_length_b                   14.6493(15)
_cell_length_c                   14.9539(15)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.839
_cell_measurement_theta_min      2.710
_cell_volume                     1646.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.915
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.531615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrich, G. M. (1996))'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0125(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0395
_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/[σ²(Fo²)+(0.0819P)²+0.3725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                1617
_reflns_number_total             1950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801734x_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4301124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.0000 0.0000 0.0000 0.0218(2) Uani 1 2 d S . .
Mn1 Mn 0.50933(5) 0.2500 -0.06247(3) 0.0231(2) Uani 1 2 d S . .
C1 C 0.1983(3) 0.09077(16) -0.03441(15) 0.0328(5) Uani 1 1 d . . .
N1 N 0.3038(3) 0.14384(16) -0.05186(14) 0.0449(5) Uani 1 1 d . . .
C2 C -0.1837(3) 0.09076(16) -0.05152(15) 0.0325(5) Uani 1 1 d . . .
N2 N 0.7183(3) 0.14459(15) -0.07588(14) 0.0433(5) Uani 1 1 d . . .
C3 C -0.0242(3) 0.0653(2) 0.12158(18) 0.0402(6) Uani 1 1 d . . .
N3 N -0.0364(4) 0.1030(3) 0.1877(2) 0.0744(9) Uani 1 1 d . . .
C4 C 0.4634(8) 0.1793(5) 0.1439(4) 0.0532(14) Uani 0.50 1 d P . 1
H1 H 0.3368 0.1906 0.1379 0.064 Uiso 0.50 1 calc PR . 1
H2 H 0.4873 0.1198 0.1182 0.064 Uiso 0.50 1 calc PR . 1
C5 C 0.5071(7) 0.1752(6) 0.2420(4) 0.0585(19) Uani 0.50 1 d P . 1
H3 H 0.4561 0.1197 0.2664 0.070 Uiso 0.50 1 calc PR . 1
H4 H 0.6352 0.1707 0.2482 0.070 Uiso 0.50 1 calc PR . 1
N4 N 0.5612(5) 0.2500 0.08930(19) 0.0485(8) Uani 1 2 d S . 1
N5 N 0.4474(5) 0.2500 0.2948(2) 0.0573(9) Uani 1 2 d S . 1
O1 O 0.4433(3) 0.2500 -0.20766(15) 0.0387(6) Uani 1 2 d S . .
H5 H 0.487(4) 0.196(4) -0.249(3) 0.084(15) Uiso 1 1 d . . .
O2 O 0.5226(13) 0.4161(6) 0.2057(7) 0.157(5) Uani 0.50 1 d P A 2
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'
Cr Cr 0.3209 0.6236 '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
C3 Cr1 C3 180.0 5 . ?
C3 Cr1 C1 89.14(10) 5 5 ?
C3 Cr1 C1 90.86(10) . 5 ?
C3 Cr1 C1 90.86(10) 5 . ?
C3 Cr1 C1 89.14(10) . . ?
C1 Cr1 C1 180.0 5 . ?
C3 Cr1 C2 91.64(10) 5 . ?
C3 Cr1 C2 88.36(10) . . ?
C1 Cr1 C2 91.41(10) 5 . ?
C1 Cr1 C2 88.59(10) . . ?
C3 Cr1 C2 88.36(10) 5 5 ?
C3 Cr1 C2 91.64(10) . 5 ?
C1 Cr1 C2 88.59(10) 5 5 ?
C1 Cr1 C2 91.41(10) . 5 ?
C2 Cr1 C2 180.0 . 5 ?
N1 Mn1 N1 90.06(13) . 8_565 ?
N1 Mn1 N2 90.68(10) . . ?
N1 Mn1 N2 178.74(8) 8_565 . ?
N1 Mn1 N2 178.74(8) . 8_565 ?
N1 Mn1 N2 90.68(10) 8_565 8_565 ?
N2 Mn1 N2 88.56(12) . 8_565 ?
N1 Mn1 O1 85.04(7) . . ?
N1 Mn1 O1 85.04(7) 8_565 . ?
N2 Mn1 O1 94.01(8) . . ?
N2 Mn1 O1 94.01(8) 8_565 . ?
N1 Mn1 N4 92.75(8) . . ?
N1 Mn1 N4 92.75(8) 8_565 . ?
N2 Mn1 N4 88.23(8) . . ?
N2 Mn1 N4 88.23(8) 8_565 . ?
O1 Mn1 N4 176.87(11) . . ?
N1 C1 Cr1 177.1(2) . . ?
C1 N1 Mn1 170.9(2) . . ?
N2 C2 Cr1 175.7(2) 1_455 . ?
C2 N2 Mn1 156.0(2) 1_655 . ?
N3 C3 Cr1 178.5(3) . . ?
C5 C4 N4 116.6(5) . . ?
C5 C4 H1 108.1 . . ?
N4 C4 H1 108.1 . . ?
C5 C4 H2 108.1 . . ?
N4 C4 H2 108.1 . . ?
H1 C4 H2 107.3 . . ?
N5 C5 C4 116.2(6) . . ?
N5 C5 H3 108.2 . . ?
C4 C5 H3 108.2 . . ?
N5 C5 H4 108.2 . . ?
C4 C5 H4 108.2 . . ?
H3 C5 H4 107.4 . . ?
C4 N4 C4 86.6(5) . 8_565 ?
C4 N4 Mn1 116.8(3) . . ?
C4 N4 Mn1 116.8(3) 8_565 . ?
C5 N5 C5 100.7(6) 8_565 . ?
Mn1 O1 H5 120(2) . . ?
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
Cr1 C3 2.062(3) 5 ?
Cr1 C3 2.062(3) . ?
Cr1 C1 2.063(2) 5 ?
Cr1 C1 2.063(2) . ?
Cr1 C2 2.066(2) . ?
Cr1 C2 2.066(2) 5 ?
Mn1 N1 2.198(2) . ?
Mn1 N1 2.198(2) 8_565 ?
Mn1 N2 2.212(2) . ?
Mn1 N2 2.212(2) 8_565 ?
Mn1 O1 2.227(2) . ?
Mn1 N4 2.303(3) . ?
C1 N1 1.141(3) . ?
C2 N2 1.139(3) 1_455 ?
N2 C2 1.139(3) 1_655 ?
C3 N3 1.137(4) . ?
C4 C5 1.504(8) . ?
C4 N4 1.510(7) . ?
C4 H1 0.9700 . ?
C4 H2 0.9700 . ?
C5 N5 1.423(8) . ?
C5 H3 0.9700 . ?
C5 H4 0.9700 . ?
N4 C4 1.510(7) 8_565 ?
N5 C5 1.423(8) 8_565 ?
O1 H5 1.05(5) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Cr1 C1 N1 138(4) 5 . . . ?
C3 Cr1 C1 N1 -42(4) . . . . ?
C1 Cr1 C1 N1 70(5) 5 . . . ?
C2 Cr1 C1 N1 47(4) . . . . ?
C2 Cr1 C1 N1 -133(4) 5 . . . ?
Cr1 C1 N1 Mn1 60(5) . . . . ?
N1 Mn1 N1 C1 -81.3(14) 8_565 . . . ?
N2 Mn1 N1 C1 99.7(14) . . . . ?
N2 Mn1 N1 C1 153(3) 8_565 . . . ?
O1 Mn1 N1 C1 -166.3(14) . . . . ?
N4 Mn1 N1 C1 11.4(14) . . . . ?
C3 Cr1 C2 N2 -154(3) 5 . . 1_455 ?
C3 Cr1 C2 N2 26(3) . . . 1_455 ?
C1 Cr1 C2 N2 117(3) 5 . . 1_455 ?
C1 Cr1 C2 N2 -63(3) . . . 1_455 ?
C2 Cr1 C2 N2 138(3) 5 . . 1_455 ?
N1 Mn1 N2 C2 -80.2(5) . . . 1_655 ?
N1 Mn1 N2 C2 154(3) 8_565 . . 1_655 ?
N2 Mn1 N2 C2 100.8(5) 8_565 . . 1_655 ?
O1 Mn1 N2 C2 -165.3(5) . . . 1_655 ?
N4 Mn1 N2 C2 12.5(5) . . . 1_655 ?
C3 Cr1 C3 N3 107(10) 5 . . . ?
C1 Cr1 C3 N3 -150(10) 5 . . . ?
C1 Cr1 C3 N3 30(10) . . . . ?
C2 Cr1 C3 N3 -59(10) . . . . ?
C2 Cr1 C3 N3 121(10) 5 . . . ?
N4 C4 C5 N5 70.2(7) . . . . ?
C5 C4 N4 C4 -65.7(6) . . . 8_565 ?
C5 C4 N4 Mn1 175.9(4) . . . . ?
N1 Mn1 N4 C4 5.1(3) . . . . ?
N1 Mn1 N4 C4 95.3(3) 8_565 . . . ?
N2 Mn1 N4 C4 -85.5(3) . . . . ?
N2 Mn1 N4 C4 -174.1(3) 8_565 . . . ?
O1 Mn1 N4 C4 50.2(3) . . . . ?
N1 Mn1 N4 C4 -95.3(3) . . . 8_565 ?
N1 Mn1 N4 C4 -5.1(3) 8_565 . . 8_565 ?
N2 Mn1 N4 C4 174.1(3) . . . 8_565 ?
N2 Mn1 N4 C4 85.5(3) 8_565 . . 8_565 ?
O1 Mn1 N4 C4 -50.2(3) . . . 8_565 ?
C4 C5 N5 C5 -48.5(7) . . . 8_565 ?
