A Prussian-Blue Type Ferrimagnet Na[MnCr(CN)6]: Single Crystal Structure and Magnetic Properties
Wen Dong; Li-Na Zhu; Hai-Bin Song; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Peng Cheng; Song Gao; Inorganic Chemistry 43 (2004) 2465–2467; doi:10.1021/ic0352710

data_4310840
_publ_section_title
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 A Prussian-Blue Type Ferrimagnet Na[MnCr(CN)6]: Single Crystal Structure
 and Magnetic Properties
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2465
_journal_page_last               2467
_journal_paper_doi               10.1021/ic0352710
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C6 Cr Mn N6 Na'
_chemical_formula_weight         286.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   10.8159(12)
_cell_length_b                   10.8159(12)
_cell_length_c                   10.8159(12)
_cell_measurement_reflns_used    847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      3.26
_cell_volume                     1265.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1691
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0037(17)
_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   1.360
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         87
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.363
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0618P)^2^+10.4113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                71
_reflns_number_total             87
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352710si20031105_062237.cif
_cod_data_source_block           021030e
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 
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_cod_database_code               4310840