Synthesis, Structural Characterization, Magnetic Behavior, and Single Crystal EPR Spectra of Three New One-Dimensional Manganese Azido Systems with FM, Alternating FM-AF, and AF Coupling
Morsy A. M. Abu-Youssef; Albert Escuer; Dante Gatteschi; Mohamed A. S. Goher; Franz A. Mautner; Ramon Vicente; Inorganic Chemistry 38 (1999) 5716–5723; doi:10.1021/ic990656x

data_4322513
_publ_section_title
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 Synthesis, Structural Characterization, Magnetic Behavior, and Single
 Crystal EPR Spectra of Three New One-Dimensional Manganese Azido Systems
 with FM, Alternating FM-AF, and AF Coupling
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5716
_journal_page_last               5723
_journal_paper_doi               10.1021/ic990656x
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C14 H18 Mn N8'
_chemical_formula_weight         353.30
_chemical_name_common            '[Mn(3,5-dimethylpyridine)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                 101.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.552(6)
_cell_length_b                   7.730(3)
_cell_length_c                   16.554(6)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.86
_cell_measurement_theta_min      7.54
_cell_volume                     1698.2(12)
_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: 1.20 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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4569
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '2 (-2 -1 2; 0 3 2)'
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'transparent light green'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      1.39(2)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_obs          0.0617
_refine_ls_shift/esd_max         0.067
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1374
_refine_ls_wR_factor_obs         0.1225
_reflns_number_observed          2524
_reflns_number_total             3685
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990656x_2.cif
_cod_data_source_block           mam12a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2996P] 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^)+(0.0516P)^2^+0.2996P] 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               4322513