3d-4f heterometallic trinuclear complexes derived from amine-phenol tripodal ligands exhibiting magnetic and luminescent properties.
Wen, He-Rui; Dong, Piao-Ping; Liu, Sui-Jun; Liao, Jin-Sheng; Liang, Fu-Yong; Liu, Cai-Ming; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1153–1162; doi:10.1039/c6dt04027f

data_7041408
_publ_section_title
;
 3d-4f heterometallic trinuclear complexes derived from amine-phenol
 tripodal ligands exhibiting magnetic and luminescent properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1153
_journal_page_last               1162
_journal_paper_doi               10.1039/c6dt04027f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C60 H79 Cl2 Gd N8 Ni2 O21'
_chemical_formula_weight         1593.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-06 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.552(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4173(19)
_cell_length_b                   13.936(2)
_cell_length_c                   31.800(4)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.702
_cell_measurement_theta_min      2.9235
_cell_volume                     6386.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1014
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            140573
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.7176
_exptl_absorpt_correction_T_min  0.6853
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip-type
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14945
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+57.3240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                11308
_reflns_number_total             14945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04027f2.cif
_cod_data_source_block           a
_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/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041408--7041411.cif.
;
_cod_original_cell_volume        6386.6(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7041408