A unique 2D framework containing linear trimeric cobalt(ii) of mixed Td‒Oh‒Td geometries linked by two different single-carboxylate-aromatic amine ligands: structure and magnetic properties
Yao, Min-Xia; Zeng, Ming-Hua; Zou, Hua-Hong; Zhou, Yan-Ling; Liang, Hong; Dalton Transactions  (2008) 2428–2432; doi:10.1039/b718928a

data_7003714
_publ_section_title
;
 A unique 2D framework containing linear trimeric cobalt(ii) of mixed
 Td--Oh--Td geometries linked by two different
 single-carboxylate-aromatic amine ligands: structure and magnetic
 properties
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2428
_journal_page_last               2432
_journal_paper_doi               10.1039/b718928a
_journal_year                    2008
_chemical_formula_moiety         'C32 H28 Co3 N6 O10'
_chemical_formula_sum            'C32 H28 Co3 N6 O10'
_chemical_formula_weight         833.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.260(8)
_cell_angle_beta                 87.753(8)
_cell_angle_gamma                68.912(7)
_cell_formula_units_Z            1
_cell_length_a                   8.209(4)
_cell_length_b                   10.023(4)
_cell_length_c                   10.459(5)
_cell_measurement_temperature    293(2)
_cell_volume                     802.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6823
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.7723
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            darkpurple
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             423
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0319P)^2^+0.5387P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2450
_reflns_number_total             3455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718928a.txt
_cod_data_source_block           CO
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003714