Synthesis and Crystallographic Characterization of Low-Dimensional and Porous Coordination Compounds Capable of Supramolecular Aromatic Interaction Using the 4,4'-Azobis(pyridine) Ligand
Shin-ichiro Noro; Susumu Kitagawa; Takayoshi Nakamura; Tatsuo Wada; Inorganic Chemistry 44 (2005) 3960–3971; doi:10.1021/ic048371u

data_4308889
_publ_section_title
;
Synthesis and Crystallographic Characterization of Low-Dimensional and
Porous Coordination Compounds Capable of Supramolecular Aromatic
Interaction Using the 4,4'-Azobis(pyridine) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3960
_journal_page_last               3971
_journal_paper_doi               10.1021/ic048371u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H24 Mn N14 S2'
_chemical_formula_weight         723.69
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_date             'Mon Oct 29 10:39:59 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 101.40(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.593(2)
_cell_length_b                   13.641(2)
_cell_length_c                   22.511(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.5
_cell_volume                     3489.7(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8552
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.74
_refine_diff_density_min         -1.17
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6780
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.0048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4402
_reflns_number_total             8006
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic048371usi20050228_100055.cif
_cod_data_source_block           {[Mn(NCS)2(azpy)2](azpy)}n
_cod_original_cell_volume        3489.8(8)
_cod_original_formula_sum        'C32 H24 Mn N14 S2 '
_cod_database_code               4308889