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_7031849
_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         'C74 H136 Co5 Dy3 N2 O33, 2(O), 2(C H3)'
_chemical_formula_sum            'C76 H142 Co5 Dy3 N2 O35'
_chemical_formula_weight         2426.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.0392(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1684(7)
_cell_length_b                   27.6583(16)
_cell_length_c                   25.4178(13)
_cell_measurement_reflns_used    8721
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.78
_cell_volume                     9905.3(9)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.125
_exptl_absorpt_correction_T_max  0.404
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4900
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_platon_squeeze_details
; 
 ? 
;
_refine_diff_density_max         2.469
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+4.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                7648
_reflns_number_total             8721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01791a2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031848--7031851.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7031849