Nanoscale {Ln(III)24Zn(II)6} Triangular Metalloring with Magnetic Refrigerant, Slow Magnetic Relaxation, and Fluorescent Properties.
Zhang, Li; Zhao, Lang; Zhang, Peng; Wang, Chao; Yuan, Sen-Wen; Tang, Jinkui; Inorganic chemistry 54 (2015) 11535–11541; doi:10.1021/acs.inorgchem.5b02215

data_4344453
_publ_section_title
;
 Nanoscale {Ln(III)24Zn(II)6} Triangular Metalloring with Magnetic
 Refrigerant, Slow Magnetic Relaxation, and Fluorescent Properties.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11535
_journal_page_last               11541
_journal_paper_doi               10.1021/acs.inorgchem.5b02215
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C168 H259 Cl7 Gd24 N48 O194 Zn6'
_chemical_formula_weight         10469.60
_chemical_name_systematic
; 
 ? 
;
_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                 113.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.7859(10)
_cell_length_b                   42.7862(10)
_cell_length_c                   24.7719(5)
_cell_measurement_temperature    186(2)
_cell_volume                     46591.7(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      186(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1608
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            117594
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.781
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             19960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.916
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2042
_refine_ls_number_reflns         53770
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+827.3839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2807
_reflns_number_gt                28258
_reflns_number_total             53770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02215_si_002.cif
_cod_data_source_block           Gd
_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/ACS/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4344453--4344455.cif.
;
_cod_original_cell_volume        46591.7(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4344453