#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/11/4001132.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_4001132
loop_
_publ_author_name
'Vertelman, Esther J. M.'
'Lummen, Tom T. A.'
'Meetsma, Auke'
'Bouwkamp, Marco W.'
'Molnar, Gabor'
'van Loosdrecht, Paul H. M.'
'van Koningsbruggen, Petra J.'
_publ_section_title
;
 Light- and Temperature-Induced Electron Transfer in Single Crystals of
 RbMn[Fe(CN)6]·H2O
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1236
_journal_paper_doi               10.1021/cm7032965
_journal_volume                  20
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 Fe Mn N6, Rb, H2 O'
_chemical_formula_sum            'C6 H2 Fe Mn N6 O Rb'
_chemical_formula_weight         370.37
_chemical_name_systematic        ?
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_audit_creation_date             '2007-11-19  14:27:24'
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version ::  30107)
 SHELXL97-2 & Manual Editing 
;
_audit_update_record
;
 ?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.521(2)
_cell_length_b                   10.521(2)
_cell_length_c                   10.521(2)
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      3.35
_cell_volume                     1164.6(4)
_computing_cell_refinement       'SAINTPLUS, Version 6.45, (Bruker, 2006)'
_computing_data_collection       'SMART, Version 5.632, (Bruker, 2005)'
_computing_data_reduction        'SAINTPLUS, Version 6.45, (Bruker, 2006)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 2007) 
 PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 The initial coordinates were taken from a previous refined,
 powder structur.
;
_diffrn_ambient_temperature      293(1)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
  Bruker Smart Apex; CCD area detector 
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2657
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2006) and SADABS (Sheldrick, 2006)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.468
_exptl_absorpt_correction_T_max  0.2533
_exptl_absorpt_correction_T_min  0.1446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, (Sheldrick, 2006))'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
  Enantiomorph twin refinement 
   Flack, H.D. & Bernardinelli, G. (1999, 2000)
;
_refine_ls_abs_structure_Flack   0.69(11)
_refine_ls_extinction_coef       0.0024(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0348
_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)+(0.0596P)²+1.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                170
_reflns_number_total             181
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cm7032965-file003.cif
_cod_data_source_block           DATNAM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_database_code               4001132
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    9.5
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 x,-y,-z
6 -y,-x,z
7 -x,y,-z
8 y,x,z
9 z,x,y
10 x,-z,-y
11 -z,-x,y
12 -x,z,-y
13 z,-x,-y
14 -x,-z,y
15 -z,x,-y
16 x,z,y
17 y,z,x
18 z,y,x
19 z,-y,-x
20 -z,-y,x
21 -z,y,-x
22 y,-z,-x
23 -y,-z,x
24 -y,z,-x
25 x,1/2+y,1/2+z
26 y,1/2-x,1/2-z
27 -x,1/2-y,1/2+z
28 -y,1/2+x,1/2-z
29 x,1/2-y,1/2-z
30 -y,1/2-x,1/2+z
31 -x,1/2+y,1/2-z
32 y,1/2+x,1/2+z
33 z,1/2+x,1/2+y
34 x,1/2-z,1/2-y
35 -z,1/2-x,1/2+y
36 -x,1/2+z,1/2-y
37 z,1/2-x,1/2-y
38 -x,1/2-z,1/2+y
39 -z,1/2+x,1/2-y
40 x,1/2+z,1/2+y
41 y,1/2+z,1/2+x
42 z,1/2+y,1/2+x
43 z,1/2-y,1/2-x
44 -z,1/2-y,1/2+x
45 -z,1/2+y,1/2-x
46 y,1/2-z,1/2-x
47 -y,1/2-z,1/2+x
48 -y,1/2+z,1/2-x
49 1/2+x,y,1/2+z
50 1/2+y,-x,1/2-z
51 1/2-x,-y,1/2+z
52 1/2-y,x,1/2-z
53 1/2+x,-y,1/2-z
54 1/2-y,-x,1/2+z
55 1/2-x,y,1/2-z
56 1/2+y,x,1/2+z
57 1/2+z,x,1/2+y
58 1/2+x,-z,1/2-y
59 1/2-z,-x,1/2+y
60 1/2-x,z,1/2-y
61 1/2+z,-x,1/2-y
62 1/2-x,-z,1/2+y
63 1/2-z,x,1/2-y
64 1/2+x,z,1/2+y
65 1/2+y,z,1/2+x
66 1/2+z,y,1/2+x
67 1/2+z,-y,1/2-x
68 1/2-z,-y,1/2+x
69 1/2-z,y,1/2-x
70 1/2+y,-z,1/2-x
71 1/2-y,-z,1/2+x
72 1/2-y,z,1/2-x
73 1/2+x,1/2+y,z
74 1/2+y,1/2-x,-z
75 1/2-x,1/2-y,z
76 1/2-y,1/2+x,-z
77 1/2+x,1/2-y,-z
78 1/2-y,1/2-x,z
79 1/2-x,1/2+y,-z
80 1/2+y,1/2+x,z
81 1/2+z,1/2+x,y
82 1/2+x,1/2-z,-y
83 1/2-z,1/2-x,y
84 1/2-x,1/2+z,-y
85 1/2+z,1/2-x,-y
86 1/2-x,1/2-z,y
87 1/2-z,1/2+x,-y
88 1/2+x,1/2+z,y
89 1/2+y,1/2+z,x
90 1/2+z,1/2+y,x
91 1/2+z,1/2-y,-x
92 1/2-z,1/2-y,x
93 1/2-z,1/2+y,-x
94 1/2+y,1/2-z,-x
95 1/2-y,1/2-z,x
96 1/2-y,1/2+z,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe 0.0170(6) 0.0170(6) 0.0170(6) 0.0000 0.0000 0.0000
Mn 0.0149(6) 0.0149(6) 0.0149(6) 0.0000 0.0000 0.0000
N 0.0585(18) 0.0585(18) 0.022(2) 0.0000 0.0000 0.001(4)
C 0.0326(13) 0.0326(13) 0.0192(18) 0.0000 0.0000 0.004(3)
Rb2 0.210(9) 0.210(9) 0.210(9) 0.0000 0.0000 0.0000
O2 0.210(9) 0.210(9) 0.210(9) 0.0000 0.0000 0.0000
Rb1 0.134(2) 0.134(2) 0.134(2) 0.0000 0.0000 0.0000
O1 0.134(2) 0.134(2) 0.134(2) 0.0000 0.0000 0.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe Fe Uani 0.00000 0.00000 0.00000 1.000 0.0170(3)
Mn Mn Uani 0.00000 0.00000 0.50000 1.000 0.0149(3)
N N Uani 0.00000 0.00000 0.2904(5) 1.000 0.0463(11)
C C Uani 0.00000 0.00000 0.1828(4) 1.000 0.0281(9)
Rb2 Rb Uani 0.75000 0.75000 0.75000 0.250(10) 0.210(5)
O2 O Uani 0.75000 0.75000 0.75000 0.751(10) 0.210(5)
Rb1 Rb Uani 0.25000 0.25000 0.25000 0.751(10) 0.1340(12)
O1 O Uani 0.25000 0.25000 0.25000 0.250(10) 0.1340(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.9393 2.9676 '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'
Mn Mn 0.3368 0.7283 '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'
C C 0.0033 0.0016 '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
C Fe C 180.00 . 2_555 yes
C Fe C 90.00 . 9_555 yes
C Fe C 90.00 . 10_555 yes
C Fe C 90.00 . 11_555 yes
C Fe C 90.00 . 12_555 yes
C Fe C 90.00 2_555 9_555 yes
C Fe C 90.00 2_555 10_555 yes
C Fe C 90.00 2_555 11_555 yes
C Fe C 90.00 2_555 12_555 yes
C Fe C 90.00 9_555 10_555 yes
C Fe C 180.00 9_555 11_555 yes
C Fe C 90.00 9_555 12_555 yes
C Fe C 90.00 10_555 11_555 yes
C Fe C 180.00 10_555 12_555 yes
C Fe C 90.00 11_555 12_555 yes
N Mn N 180.00 . 2_556 yes
N Mn N 90.00 . 34_555 yes
N Mn N 90.00 . 36_545 yes
N Mn N 90.00 2_556 34_555 yes
N Mn N 90.00 2_556 36_545 yes
N Mn N 180.00 34_555 36_545 yes
Mn N C 180.00 . . yes
Fe C N 180.00 . . yes
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
Fe C 1.923(4) . yes
Fe C 1.923(4) 2_555 yes
Fe C 1.923(4) 9_555 yes
Fe C 1.923(4) 10_555 yes
Fe C 1.923(4) 11_555 yes
Fe C 1.923(4) 12_555 yes
Mn N 2.205(5) . yes
Mn N 2.205(5) 2_556 yes
Mn N 2.205(5) 34_555 yes
Mn N 2.205(5) 36_545 yes
N C 1.132(7) . yes
