Dynamic Formation of Coordination Polymers versus Tetragonal Prisms and Unexpected Magnetic Superexchange Coupling Mediated by Encapsulated Anions in the Cobalt(II) 1,3-Bis(pyrid-4-ylthio)propan-2-one Series
Benlai Wu; Daqiang Yuan; Benyong Lou; Lei Han; Caiping Liu; Chunxi Zhang; Maochun Hong; Inorganic Chemistry 44 (2005) 9175–9184; doi:10.1021/ic050455v

data_4310148
_publ_section_title
;
Dynamic Formation of Coordination Polymers versus Tetragonal Prisms and
Unexpected Magnetic Superexchange Coupling Mediated by Encapsulated Anions
in the Cobalt(II) 1,3-Bis(pyrid-4-ylthio)propan-2-one Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9175
_journal_page_last               9184
_journal_paper_doi               10.1021/ic050455v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C61 H81 Cl4 Co2 N9 O12 S8'
_chemical_formula_sum            'C61 H81 Cl4 Co2 N9 O12 S8'
_chemical_formula_weight         1648.50
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 113.520(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.668(3)
_cell_length_b                   15.8946(15)
_cell_length_c                   13.8390(15)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.56
_cell_volume                     4370.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10740
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.040
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
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_refine_ls_R_factor_all          0.0909
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+17.5464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2588
_reflns_number_gt                2724
_reflns_number_total             2978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050455vsi20050327_010405_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        4370.3(9)
_cod_database_code               4310148