Topological Ferrimagnetic Behavior of Two New [Mn(L)2(N3)2]n Chains with the New AF/AF/F Alternating Sequence (L = 3-Methylpyridine or 3,4-Dimethylpyridine)
Morsy A. M. Abu-Youssef; Marc Drillon; Albert Escuer; Mohamed A. S. Goher; Franz A. Mautner; Ramon Vicente; Inorganic Chemistry 39 (2000) 5022–5027; doi:10.1021/ic000516j

data_4321509
_publ_section_title
;
 Topological Ferrimagnetic Behavior of Two New [Mn(L)2(N3)2]n Chains with
 the New AF/AF/F Alternating Sequence (L = 3-Methylpyridine or
 3,4-Dimethylpyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5022
_journal_page_last               5027
_journal_paper_doi               10.1021/ic000516j
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H14 Mn N8'
_chemical_formula_weight         325.25
_chemical_name_common            '[Mn(3-pic)2(N3)2]n'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.05(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.201(3)
_cell_length_b                   14.499(4)
_cell_length_c                   14.308(4)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      9.2
_cell_volume                     2233.1(11)
_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      298(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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4887
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '2   (2 1 0; -4 1 3)'
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      1.44(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       'irregular shaped'
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         -0.090
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.0614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0943
_refine_ls_wR_factor_obs         0.0839
_reflns_number_observed          3164
_reflns_number_total             3929
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000516j_1.cif
_cod_data_source_block           mam32d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.0614P] where P=(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=1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.0614P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321509