Synthesis, Structural Characterization, and Monte Carlo Simulation of the Magnetic Properties of Two New Alternating MnII Azide 2-D Honeycombs. Study of the Ferromagnetic Ordered Phase below 20 K
Albert Escuer; Joan Cano; Mohamed A. S. Goher; Yves Journaux; Francesc Lloret; Franz A. Mautner; Ramon Vicente; Inorganic Chemistry 39 (2000) 4688–4695; doi:10.1021/ic000335h

data_4321460
_publ_section_title
;
 Synthesis, Structural Characterization, and Monte Carlo Simulation of the
 Magnetic Properties of Two New Alternating MnII Azide 2-D Honeycombs.
 Study of the Ferromagnetic Ordered Phase below 20 K
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4688
_journal_page_last               4695
_journal_paper_doi               10.1021/ic000335h
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H14 Mn N8'
_chemical_formula_weight         325.25
_chemical_name_common            '[Mn(4-Methylpyridine)2(N3)2]n'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                80.52(2)
_cell_angle_beta                 83.65(2)
_cell_angle_gamma                62.81(2)
_cell_formula_units_Z            4
_cell_length_a                   9.269(2)
_cell_length_b                   9.635(3)
_cell_length_c                   18.860(4)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      9.2
_cell_volume                     1476.5(7)
_computing_molecular_graphics    'SHELXTL/PC v.5.0 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.0 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'modified STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan, delta Omega: 1.25 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5270
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        27
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '80 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      1.46(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       'irregular shaped'
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_obs          0.0519
_refine_ls_shift/esd_max         0.172
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1297
_refine_ls_wR_factor_obs         0.1155
_reflns_number_observed          3383
_reflns_number_total             4835
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000335h_1.cif
_cod_data_source_block           mam11b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=3D1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1476.5(6)
_cod_database_code               4321460