Non-Prussian Blue Structures and Magnetic Ordering of Na2MnII[MnII(CN)6] and Na2MnII[MnII(CN)6].2H2O
Christopher M. Kareis; Saul H. Lapidus; Jae-Hyuk Her; Peter W. Stephens; Joel S. Miller; Journal of the American Chemical Society 134 (2012) 2246–2254; doi:10.1021/ja209799y

data_4117368
_publ_section_title
;
 Non-Prussian Blue Structures and Magnetic Ordering of Na2MnII[MnII(CN)6]
 and Na2MnII[MnII(CN)6].2H2O
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2246
_journal_page_last               2254
_journal_paper_doi               10.1021/ja209799y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C3 Mn N3, O, Na'
_chemical_formula_sum            'C3 Mn N3 Na O'
_chemical_formula_weight         171.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.4379(28)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.66744(32)
_cell_length_b                   7.60223(23)
_cell_length_c                   7.40713(22)
_cell_measurement_temperature    300
_cell_volume                     600.15(3)
_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     0.697106
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       1-H2O
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        46.0
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        8001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        46.0
_pd_proc_2theta_range_min        6.0
_pd_proc_ls_background_function
;
3 Pearson-Voight peaks and Chebyshev polynomial with 9 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        0.06222
_pd_proc_ls_prof_wR_expected     0.04597
_pd_proc_ls_prof_wR_factor       0.0788
_pd_proc_wavelength              0.697106
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.714
_refine_ls_number_parameters     67
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja209799y_si_001_1.cif
_cod_data_source_block           1-H2O
_cod_original_cell_volume        600.148(31)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4117368
_cod_database_fobs_code          4117368