Anomalous Non-Prussian Blue Structures and Magnetic Ordering of K2MnII[MnII(CN)6] and Rb2MnII[MnII(CN)6]
Jae-Hyuk Her; Peter W. Stephens; Christopher M. Kareis; Joshua G. Moore; Kil Sik Min; Jong-Won Park; Garima Bali; Bretni S. Kennon; Joel S. Miller; Inorganic Chemistry 49 (2010) 1524–1534; doi:10.1021/ic901903f

data_4314775
_publ_contact_author_address
; 
Department of Chemistry
University of Utah
315 S. 1400 E. RM 2124
Salt Lake City
Utah 84112-0850
USA
;
_publ_contact_author_email       jsmiller@chem.utah.edu
_publ_contact_author_fax         801-581-8433
_publ_contact_author_name        'Joel S. Miller'
_publ_contact_author_phone       801-585-5455
_publ_section_title
;
 Anomalous Non-Prussian Blue Structures and Magnetic Ordering of
 K2MnII[MnII(CN)6] and Rb2MnII[MnII(CN)6]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1524
_journal_page_last               1534
_journal_paper_doi               10.1021/ic901903f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C6 Cs2 Mn2 N6'
_chemical_formula_structural     'Cs2 Mn [Mn (CN)6]'
_chemical_formula_sum            'C6 Cs2 Mn2 N6'
_chemical_formula_weight         531.79
_chemical_name_systematic
;
Cesium cyanomanganate
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.60605(12)
_cell_length_b                   10.60605(12)
_cell_length_c                   10.60605(12)
_cell_measurement_temperature    293
_cell_volume                     1193.06(2)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      300
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700469
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    86.3708
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       Cs2Mn2C6N6-profile
_pd_char_colour                  blue-green
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        41.750
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        7951
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        41.750
_pd_proc_2theta_range_min        2.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 34 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic.
;
_pd_proc_ls_prof_R_factor        0.060
_pd_proc_ls_prof_wR_expected     0.071
_pd_proc_ls_prof_wR_factor       0.079
_pd_proc_wavelength              0.700469
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     74
_refine_ls_R_I_factor            0.011
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic901903f_si_001_3.cif
_cod_data_source_block           Cs2Mn2C6N6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Cubic' changed to 'cubic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1193.057(40)
_cod_database_code               4314775
_cod_database_fobs_code          4314775