Host-Guest Supramolecular Interactions in the Coordination Compounds of 4,4'-Azobis(pyridine) with MnX2 (X = NCS-, NCNCN-, and PF6-): Structural Analyses and Theoretical Study
Paramita Kar; Rituparna Biswas; Michael G. B. Drew; Antonio Frontera; Ashutosh Ghosh; Inorganic Chemistry 51 (2012) 1837–1851; doi:10.1021/ic202129a

data_4328244
_publ_section_title
;
 Host-Guest Supramolecular Interactions in the Coordination Compounds of
 4,4'-Azobis(pyridine) with MnX2 (X = NCS-, NCNCN-, and PF6-): Structural
 Analyses and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1837
_journal_page_last               1851
_journal_paper_doi               10.1021/ic202129a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C24 H24 Mn N10 O2 S2'
_chemical_formula_weight         603.59
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.077(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.241(5)
_cell_length_b                   16.985(5)
_cell_length_c                   12.010(5)
_cell_measurement_reflns_used    25962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.70
_cell_measurement_theta_min      2.08
_cell_volume                     1473.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25962
_diffrn_reflns_theta_full        35.70
_diffrn_reflns_theta_max         35.70
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.9115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.5075P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                3699
_reflns_number_total             6680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202129a_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4328244