Three sandwich-type zinc(ii)–lanthanide(iii) clusters: structures, luminescence and magnetic properties
Song, Xue-Qin; Liu, Pan-Pan; Wang, Cai-yun; Liu, Yuan-An; Liu, Wei-Sheng; Zhang, Mo; RSC Adv. 7 (2017) 22692–; doi:10.1039/C7RA01469D

data_7228118
_publ_section_title
;
 Three sandwich-type zinc(ii)--lanthanide(iii) clusters: structures,
 luminescence and magnetic properties
;
_journal_issue                   37
_journal_name_full               'RSC Adv.'
_journal_page_first              22692
_journal_paper_doi               10.1039/C7RA01469D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C72 H76 Er3 N13 O37 Zn2'
_chemical_formula_weight         2347.98
_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_block_doi                 10.5517/ccdc.csd.cc1lrl97
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-29 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                76.8700(10)
_cell_angle_beta                 82.813(2)
_cell_angle_gamma                65.9430(10)
_cell_formula_units_Z            2
_cell_length_a                   15.6702(12)
_cell_length_b                   17.5190(13)
_cell_length_c                   20.6367(18)
_cell_measurement_reflns_used    4819
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.344
_cell_measurement_theta_min      2.521
_cell_volume                     5034.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25782
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  0.4955
_exptl_absorpt_correction_T_min  0.3775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2318
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         17478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                9370
_reflns_number_total             17478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01469d2.cif
_cod_data_source_block           150128d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228118