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_7031851
_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 Dy3 N3 O25, 2(N O3), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H111 Co3 Dy3 N7 O31'
_chemical_formula_weight         2066.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
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_cell_measurement_reflns_used    22131
_cell_measurement_temperature    110(2)
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_cell_measurement_theta_min      2.37
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.998
_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  0.0662
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -75
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.089
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.416
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_refine_ls_abs_structure_details
;
 Flack x determined using 9105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.067(3)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         22131
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_refine_ls_R_factor_all          0.0570
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_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.9469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                20764
_reflns_number_total             22131
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Complex4
_cod_depositor_comments
'Adding full bibliography for 7031848--7031851.cif.'
_cod_original_cell_volume        12301(9)
_cod_database_code               7031851
_shelxl_version_number           2013-4
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