Relationships between Electron Density and Magnetic Properties in Water-Bridged Dimetal Complexes.
Overgaard, Jacob; Walsh, James P. S.; Hathwar, Venkatesha R.; Jørgensen, Mads R V; Hoffman, Christina; Platts, Jamie A.; Piltz, Ross; Winpenny, Richard E. P.; Inorganic chemistry 53 (2014) 11531–11539; doi:10.1021/ic501411w

data_4341334
_publ_section_title
;
 Relationships between Electron Density and Magnetic Properties in
 Water-Bridged Dimetal Complexes.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11531
_journal_page_last               11539
_journal_paper_doi               10.1021/ic501411w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C80 H136 N4 Ni4 O28'
_chemical_formula_weight         1836.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 96.35
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.465
_cell_length_b                   19.460
_cell_length_c                   9.754
_cell_measurement_temperature    100(2)
_cell_volume                     4615.281
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.413
_diffrn_measured_fraction_theta_max 0.413
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17113
_diffrn_reflns_theta_full        44.44
_diffrn_reflns_theta_max         44.44
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.202
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             529
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8002
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+17.2418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                7991
_reflns_number_total             8002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501411w_si_004.cif
_cod_data_source_block           Ni_N
_cod_depositor_comments
'Adding full bibliography for 4341331--4341334.cif.'
_cod_original_cell_volume        4615.5
_cod_database_code               4341334