Structures and Magnetic Properties of an Antiferromagnetically Coupled Polymeric Copper(II) Complex and Ferromagnetically Coupled Hexanuclear Nickel(II) Clusters
Santokh S. Tandon; Scott D. Bunge; Joaquin Sanchiz; Laurence K. Thompson; Inorganic Chemistry 51 (2012) 3270–3282; doi:10.1021/ic202732k

data_4328589
_publ_contact_author_address
;Kent State University Salem
Department of Chemistry
Salem, OH 44460
;
_publ_contact_author_email       standon@kent.edu
_publ_contact_author_fax         330-332-9256
_publ_contact_author_name        'Santokh S. Tandon'
_publ_contact_author_phone       330-332-0361
_publ_section_title
;
 Structures and Magnetic Properties of an Antiferromagnetically Coupled
 Polymeric Copper(II) Complex and Ferromagnetically Coupled Hexanuclear
 Nickel(II) Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3270
_journal_page_last               3282
_journal_paper_doi               10.1021/ic202732k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C58 H85 N19 Ni6 O24'
_chemical_formula_weight         1784.71
_chemical_name_common            (3)
_chemical_name_systematic
; 
 ? 
;
_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                84.9980(10)
_cell_angle_beta                 88.4770(10)
_cell_angle_gamma                64.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1039(9)
_cell_length_b                   14.0634(10)
_cell_length_c                   21.9161(15)
_cell_measurement_temperature    183(2)
_cell_volume                     3626.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29537
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.7597
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.519
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         12817
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          2.167
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                9545
_reflns_number_total             12817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202732k_si_002_3.cif
_cod_data_source_block           st104a-sr
_cod_database_code               4328589