Modulating the magnetic properties by structural modification in a family of Co-Ln (Ln = Gd, Dy) molecular aggregates.
Sheikh, Javeed Ahmad; Goswami, Soumyabrata; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14577–14585; doi:10.1039/c4dt01791a

data_7031850
_publ_section_title
;
 Modulating the magnetic properties by structural modification in a family
 of Co-Ln (Ln = Gd, Dy) molecular aggregates.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14577
_journal_page_last               14585
_journal_paper_doi               10.1039/c4dt01791a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C54 H105 Co3 Gd3 N3 O25, 2(N O3), 2(O)'
_chemical_formula_sum            'C54 H105 Co3 Gd3 N5 O33'
_chemical_formula_weight         2000.98
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.363(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.900(3)
_cell_length_b                   31.505(5)
_cell_length_c                   19.332(3)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.75
_cell_volume                     8829(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            181656
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.574
_diffrn_reflns_theta_min         2.166
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.845
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       Block
_exptl_crystal_F_000             4004
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
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_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         22155
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+5.7792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                18557
_reflns_number_total             22155
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7031848--7031851.cif.'
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