Three Series of 3d‒4f Heterometallic Polymers Based on [LnCu6] or [Ln6Cu24] Clusters and Formate Bridges: Displaying Significant Magnetocaloric Effect
Li, Zhong-Yi; Wang, Yu-Xian; Zhu, Jiang; Liu, Shu-Qin; Xin, Gang; Zhang, Jian-Jun; Huang, He-Qing; Duan, Chun-Ying; Crystal Growth & Design 13 (2013) 3429–; doi:10.1021/cg400333d

data_4507935
_publ_section_title
;
 Three Series of 3d--4f Heterometallic Polymers Based on [LnCu6] or
 [Ln6Cu24] Clusters and Formate Bridges: Displaying Significant
 Magnetocaloric Effect
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3429
_journal_paper_doi               10.1021/cg400333d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C44 H280 Cl10 Cu24 Gd6 N12 O198'
_chemical_formula_weight         6969.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.6390(10)
_cell_angle_beta                 74.5590(10)
_cell_angle_gamma                72.7250(10)
_cell_formula_units_Z            2
_cell_length_a                   20.9830(5)
_cell_length_b                   21.9555(5)
_cell_length_c                   25.6798(5)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.837
_cell_measurement_theta_min      2.199
_cell_volume                     10704.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            104590
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    4.414
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1616
_refine_ls_number_reflns         37592
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                23980
_reflns_number_total             37592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400333d_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4507935