Exploration of SMM behavior of Ln<sub>2</sub> complexes derived from thianaphthene-2-carboxylic acid.
Biswas, Soumava; Mandal, Leena; Shen, Yongbing; Yamashita, Masahiro; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14096–14102; doi:10.1039/c9dt01984g

data_7700931
_publ_section_title
;
 Exploration of SMM behavior of Ln<sub>2</sub> complexes derived from
 thianaphthene-2-carboxylic acid.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14096
_journal_page_last               14102
_journal_paper_doi               10.1039/c9dt01984g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C60 H48 N2 O16 S6 Tb2'
_chemical_formula_weight         1563.20
_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-2014/7
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.742(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.656(3)
_cell_length_b                   25.176(8)
_cell_length_c                   14.150(5)
_cell_measurement_reflns_used    7363
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      3.1137
_cell_volume                     2952.9(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction
'CrystalClear (Rigaku Inc., 2008), SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Saturn 724+'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11580
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         4.041
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.932
_refine_diff_density_min         -2.098
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+38.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4565
_reflns_number_total             6572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01984g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 

 Adding full bibliography for 7700930--7700932.cif.
;
_cod_database_code               7700931
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              99785