Structure and magnetic ordering of a 2-D MnII(TCNE)I(OH2) (TCNE = tetracyanoethylene) organic-based magnet (Tc = 171 K)
Saul H. Lapidus; Amber C. McConnell; Peter W. Stephens; Joel S. Miller; Chem.Commun. 47 (2011) 7602–; doi:10.1039/c1cc10478k

data_7106573
_publ_section_title
;
 Structure and magnetic ordering of a 2-D MnII(TCNE)I(OH2) (TCNE =
 tetracyanoethylene) organic-based magnet (Tc = 171 K)
;
_journal_name_full               Chem.Commun.
_journal_page_first              7602
_journal_paper_doi               10.1039/c1cc10478k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C6 I Mn N4 O'
_chemical_formula_sum            'C6 I Mn N4 O'
_chemical_formula_weight         325.94
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.71226(38)
_cell_length_b                   9.99610(30)
_cell_length_c                   7.62678(23)
_cell_measurement_temperature    300
_cell_volume                     969.16(5)
_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     0.699942
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    2.23380
_exptl_crystal_density_method    'not measured'
_pd_block_diffractogram_id       ACM2001_glass
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        40.0
_pd_meas_2theta_range_min        4.5
_pd_meas_number_of_points        7101
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        40.0
_pd_proc_2theta_range_min        4.5
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 7 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        0.04999
_pd_proc_ls_prof_wR_expected     0.04909
_pd_proc_ls_prof_wR_factor       0.06329
_pd_proc_wavelength              0.699942
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.289
_refine_ls_number_parameters     42
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c1cc10478k.txt
_cod_data_source_block           ACM2001_glass
_cod_original_cell_volume        969.159(50)
_cod_database_code               7106573