Heterodinuclear M(II)-Ln(III) single molecule magnets constructed from exchange-coupled single ion magnets.
Xie, Qi-Wei; Wu, Shu-Qi; Shi, Wen-Bo; Liu, Cai-Ming; Cui, Ai-Li; Kou, Hui-Zhong; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11309–11316; doi:10.1039/c4dt00740a

data_7030404
_publ_section_title
;
 Heterodinuclear M(II)-Ln(III) single molecule magnets constructed from
 exchange-coupled single ion magnets.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11309
_journal_page_last               11316
_journal_paper_doi               10.1039/c4dt00740a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C74 H73.5 Co Gd N5.5 O10'
_chemical_formula_weight         1416.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                88.395(5)
_cell_angle_beta                 73.291(5)
_cell_angle_gamma                69.967(4)
_cell_formula_units_Z            2
_cell_length_a                   13.2821(17)
_cell_length_b                   15.488(2)
_cell_length_c                   17.966(3)
_cell_measurement_reflns_used    13457
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.5628
_cell_volume                     3315.4(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36414
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.481
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8836
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Block
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         14380
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0328P)^2^+2.4964P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13747
_reflns_number_total             14380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00740a2.cif
_cod_data_source_block           4
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030401--7030404.cif.
;
_cod_original_cell_volume        3315.4(9)
_cod_original_formula_sum        'C74 H73.50 Co Gd N5.50 O10'
_cod_database_code               7030404
_shelx_estimated_absorpt_t_min   0.539
_shelx_estimated_absorpt_t_max   0.680
_shelxl_version_number           2013-2
_shelx_res_checksum              47482