A trimetallic strategy towards ZnDyCr and ZnDyCo single-ion magnets.
Hu, Kong-Qiu; Jiang, Xiang; Wu, Shu-Qi; Liu, Cai-Ming; Cui, Ai-Li; Kou, Hui-Zhong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15413–15416; doi:10.1039/c5dt02175h

data_7036014
_publ_section_title
;
 A trimetallic strategy towards ZnDyCr and ZnDyCo single-ion magnets.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15413
_journal_page_last               15416
_journal_paper_doi               10.1039/c5dt02175h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C96 H100 Co2 Dy2 N20 O18 Zn4,2(C3 H7 N O), 2(C2 H3 N)'
_chemical_formula_sum            'C112 H159 Co2 Dy2 N27 O35 Zn4'
_chemical_formula_weight         3147.99
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.896(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.089(3)
_cell_length_b                   15.835(2)
_cell_length_c                   28.012(3)
_cell_measurement_reflns_used    26248
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      1.9455
_cell_volume                     6935.2(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50729
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.642
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;Due to the weak diffraction of the crystals, some lattice solvent 
molecules experience serious site disorder. The SQUEEZE function 
was applied. The corresponding residual count electrons 
should correspond to the squeezed solvent molecules (6 MeCN and 
30 H2O in the cell).
;
_refine_diff_density_max         1.206
_refine_diff_density_min         -2.988
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         15116
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+6.1321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12951
_reflns_number_total             15116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02175h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036014--7036015.cif.
;
_cod_original_cell_volume        6935.2(16)
_cod_database_code               7036014
_shelxl_version_number           2014-3
_shelx_res_checksum              9529