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_4321461
_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            'C14 H18 Mn N8'
_chemical_formula_weight         353.30
_chemical_name_common            '[Mn(4-Ethylpyridine)2(N3)2]n'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.416(3)
_cell_length_b                   8.515(2)
_cell_length_c                   15.728(4)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      8.7
_cell_volume                     1719.3(8)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (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       'mod. 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3912
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        33
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '80 min'
_diffrn_standards_number         '2 (0 1 3, 3 0 -8)'
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'transparent yellow'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      1.36(2)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         0.247
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0542P)^2^+1.3174P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1577
_refine_ls_wR_factor_obs         0.1143
_reflns_number_observed          1943
_reflns_number_total             3130
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000335h_2.cif
_cod_data_source_block           mam16a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0542P)^2^+1.3174P] 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^)+(0.0542P)^2^+1.3174P] 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        1719.3(7)
_cod_database_code               4321461