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_4328587
_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            'C36 H56 Cu5 N22 O16'
_chemical_formula_weight         1370.73
_chemical_name_common            (1)
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.004(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.219(4)
_cell_length_b                   8.0004(12)
_cell_length_c                   29.702(4)
_cell_measurement_reflns_used    8740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.67
_cell_volume                     5247.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20501
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.8189
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0291
_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^)+(0.1000P)^2^+0.2505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                4162
_reflns_number_total             4661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202732k_si_002_1.cif
_cod_data_source_block           st048
_cod_database_code               4328587