A new family of dinuclear lanthanide complexes exhibiting luminescence, magnetic entropy changes and single molecule magnet behaviors
Dong, Lu; Lu, Ying-Bing; Zhu, Shui-Dong; Wu, Jun-Wei; Zhang, Xin-Ting; Liao, Yi; Liu, Cai-Ming; Liu, Sui-Jun; Xie, Yong-Rong; Zhang, Shi-Yong; CrystEngComm 23 (2021) 645–652; doi:10.1039/D0CE01477J

data_7241864
_publ_section_title
;
 A new family of dinuclear lanthanide complexes exhibiting luminescence,
 magnetic entropy changes and single molecule magnet behaviors
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              645
_journal_page_last               652
_journal_paper_doi               10.1039/D0CE01477J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '[Gd(C12N2H8)4(C3N4H3O2)2(Cl)2](ClO4)2'
_chemical_formula_sum            'C54 H38 Cl4 Gd2 N16 O12'
_chemical_formula_weight         1559.30
_chemical_melting_point          ?
_chemical_name_common            '[Gd(C12N2H8)4(C3N4H3O2)2(Cl)2](ClO4)2'
_chemical_name_systematic
; 
 '[Gd(C12N2H8)4(C3N4H3O2)2(Cl)2](ClO4)2' 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-03 deposited with the CCDC.	2020-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5441(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0381(4)
_cell_length_b                   11.6511(3)
_cell_length_c                   21.7206(7)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.00
_cell_volume                     3036.89(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      300(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45382
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+8.3951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                6031
_reflns_number_total             6923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01477j2.cif
_cod_data_source_block           14_CCDC1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241863--7241866.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7241864