Magnetic superexchange interactions: trinuclear bis(oxamidato) versus bis(oxamato) type complexes.
Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Zaripov, Ruslan; Vavilova, Evgeniya; Voronkova, Violeta; Salikov, Kev; Hahn, Torsten; Kortus, Jens; Eya'ane Meva, Francois; Schaarschmidt, Dieter; Rüffer, Tobias; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8062–8079; doi:10.1039/c4dt03579h

data_7034545
_publ_section_title
;
 Magnetic superexchange interactions: trinuclear bis(oxamidato) versus
 bis(oxamato) type complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8062
_journal_page_last               8079
_journal_paper_doi               10.1039/c4dt03579h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'4(C34 H64 Cu3 N10 O4), 3(C4 H10 O), 8(N O3), 2(C H2 Cl2)'
_chemical_formula_sum            'C150 H290 Cl4 Cu12 N48 O43'
_chemical_formula_weight         4358.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.797(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   16.1788(11)
_cell_length_b                   29.4709(15)
_cell_length_c                   11.2788(7)
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    100
_cell_measurement_theta_max      61.2200
_cell_measurement_theta_min      8.7690
_cell_volume                     5375.1(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0074575000
_diffrn_orient_matrix_UB_12      -0.0468922000
_diffrn_orient_matrix_UB_13      0.0590717000
_diffrn_orient_matrix_UB_21      -0.0046929000
_diffrn_orient_matrix_UB_22      0.0229563000
_diffrn_orient_matrix_UB_23      0.1224125000
_diffrn_orient_matrix_UB_31      -0.0949269000
_diffrn_orient_matrix_UB_32      0.0024640000
_diffrn_orient_matrix_UB_33      -0.0153308000
_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  0.1117
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21200
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        63.500
_diffrn_reflns_theta_max         63.132
_diffrn_reflns_theta_min         4.059
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       needle
_exptl_crystal_F_000             2286
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         11546
_refine_ls_number_restraints     716
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6685
_reflns_number_total             11546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03579h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7034539--7034545.cif.'
_cod_database_code               7034545
_cell_oxdiff_twin_number         4
_diffrn_oxdiff_twin_integration_method simultaneous
_shelxl_version_number           2013-4
_shelx_res_checksum              37289