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_7020539
_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         'C29 H53 Cu3 N9 O5, 2(N O3), 3(C2 H3 N)'
_chemical_formula_sum            'C35 H62 Cu3 N14 O11'
_chemical_formula_weight         1045.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.601(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4822(8)
_cell_length_b                   36.854(4)
_cell_length_c                   15.1713(16)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    110
_cell_measurement_theta_max      62.0831
_cell_measurement_theta_min      3.1714
_cell_volume                     4700.9(8)
_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      110
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'oxoford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14830
_diffrn_reflns_theta_full        62.17
_diffrn_reflns_theta_max         62.17
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56184
_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            purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2427
_reflns_number_gt                3975
_reflns_number_total             7316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31802d.txt
_cod_data_source_block           abdulm64
_cod_original_cell_volume        4700.9(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020539