An interplay between the spin density distribution and magnetic superexchange interactions: a case study of mononuclear [(n)Bu(4)N](2)[Cu(opooMe)] and novel asymmetric trinuclear [Cu(3)(opooMe)(pmdta)(2)](NO(3))(2)·3MeCN.
Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Hahn, Torsten; Kortus, Jens; Rüffer, Tobias; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14657–14670; doi:10.1039/c2dt31802d

data_7020538
_publ_section_title
;
 An interplay between the spin density distribution and magnetic
 superexchange interactions: a case study of mononuclear
 [(n)Bu(4)N](2)[Cu(opooMe)] and novel asymmetric trinuclear
 [Cu(3)(opooMe)(pmdta)(2)](NO(3))(2)&#x00B7;3MeCN.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14657
_journal_page_last               14670
_journal_paper_doi               10.1039/c2dt31802d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C11 H7 N3 Ni O5, 2(C16 H36 N), 1.25(H2 O)'
_chemical_formula_sum            'C43 H81.5 N5 Ni O6.25'
_chemical_formula_weight         827.34
_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                97.566(3)
_cell_angle_beta                 95.666(2)
_cell_angle_gamma                110.349(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3391(3)
_cell_length_b                   13.9271(4)
_cell_length_c                   15.9078(5)
_cell_measurement_reflns_used    7743
_cell_measurement_temperature    115
_cell_measurement_theta_max      28.0380
_cell_measurement_theta_min      2.9137
_cell_volume                     2306.49(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             905
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8095
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                5822
_reflns_number_total             8095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31802d.txt
_cod_data_source_block           abdul146
_cod_original_cell_volume        2306.49(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43 H81.50 N5 Ni O6.25'
_cod_database_code               7020538