Isolated Magnetic Clusters of Co(II) and Ni(II) within 3-Dimensional Organic Frameworks of 6-Mercaptonicotinic Acid: Unique Structural Topologies Based on Selectivity for Hard and Soft Coordination Environments
Simon M. Humphrey; Richard A. Mole; Mary McPartlin; Eric J. L. McInnes; Paul T. Wood; Inorganic Chemistry 44 (2005) 5981–5983; doi:10.1021/ic050768q

data_4309461
_publ_section_title
;
Isolated Magnetic Clusters of Co(II) and Ni(II) within 3-Dimensional
Organic Frameworks of 6-Mercaptonicotinic Acid: Unique Structural
Topologies Based on Selectivity for Hard and Soft Coordination Environments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5981
_journal_page_last               5983
_journal_paper_doi               10.1021/ic050768q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H42 N8 Ni9 O26 S8'
_chemical_formula_weight         1931.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9938(2)
_cell_length_b                   13.9938(2)
_cell_length_c                   62.1034(9)
_cell_measurement_temperature    180(2)
_cell_volume                     12161.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            22565
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.5122
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0515P)^2^+39.5083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2095
_reflns_number_total             2673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050768qsi20050513_122735_1.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4309461