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_4322512
_publ_section_title
;
 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            'C12 H9 Mn N7 O'
_chemical_formula_weight         322.20
_chemical_name_common            '[Mn(2-Benzoylpyridine)(N3)2]3n'
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.413(4)
_cell_length_b                   16.157(4)
_cell_length_c                   18.478(5)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      8.9
_cell_volume                     4273(2)
_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      293(2)
_diffrn_measurement_device       'modified STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan, delta Omega: 1.00 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8230
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '55 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      1.50(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.140
_refine_ls_goodness_of_fit_obs   1.196
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_restrained_S_obs      1.196
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_obs          0.0669
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+2.7534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1630
_refine_ls_wR_factor_obs         0.1501
_reflns_number_observed          5566
_reflns_number_total             7085
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990656x_1.cif
_cod_data_source_block           GH09X1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+2.7534P] 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^)+(0.0708P)^2^+2.7534P] where P=(Fo^2^+2Fc^2^)/3'.

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

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy-atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4322512