Light- and Temperature-Induced Electron Transfer in Single Crystals of RbMn[Fe(CN)6]·H2O
Vertelman, Esther J. M.; Lummen, Tom T. A.; Meetsma, Auke; Bouwkamp, Marco W.; Molnar, Gabor; van Loosdrecht, Paul H. M.; van Koningsbruggen, Petra J.; Chemistry of Materials 20 (2008) 1236–; doi:10.1021/cm7032965

data_4001132
_publ_section_title
;
 Light- and Temperature-Induced Electron Transfer in Single Crystals of
 RbMn[Fe(CN)6]&#x00B7;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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0596P)^2^+1.7609P] where P=(Fo^2^+2Fc^2^)/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>2\s(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
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    9.5