Interpenetrating Three-Dimensional Diamondoid Lattices and Antiferromagnetic Ordering (Tc= 73 K) of MnII(CN)2
Christopher M. Kareis; Saul H. Lapidus; Peter W. Stephens; Joel S. Miller; Inorganic Chemistry 51 (2012) 3046–3050; doi:10.1021/ic202393d

data_4328521
_publ_section_title
;
 Interpenetrating Three-Dimensional Diamondoid Lattices and
 Antiferromagnetic Ordering (Tc= 73 K) of MnII(CN)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3046
_journal_page_last               3050
_journal_paper_doi               10.1021/ic202393d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C2 Mn N2'
_chemical_formula_sum            'C2 Mn N2'
_chemical_formula_weight         107.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           224
_symmetry_cell_setting           cubic
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_symmetry_space_group_name_Hall  'P 4n 2 3 -1n'
_symmetry_space_group_name_H-M   'P n -3 m :1'
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   6.14879(18)
_cell_length_b                   6.14879(18)
_cell_length_c                   6.14879(18)
_cell_measurement_temperature    295
_cell_volume                     232.471(12)
_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      295
_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     0.700031
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_pd_block_diffractogram_id       CMK03-035
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
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_pd_meas_scan_method             step
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_pd_proc_2theta_range_max        50.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function
;
3 Pearson-Voight peaks and Chebyshev polynomial with 11 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        0.0464
_pd_proc_ls_prof_wR_expected     0.04809
_pd_proc_ls_prof_wR_factor       0.05917
_pd_proc_wavelength              0.700031
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
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_refine_ls_goodness_of_fit_all   1.230
_refine_ls_number_parameters     38
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic202393d_si_001.cif
_cod_data_source_block           CMK03-035
_cod_original_cell_volume        232.47(2)
_cod_original_sg_symbol_H-M      'P n -3 m:1'
_cod_database_code               4328521