Lanthanide contraction and chelating effect on a new family of lanthanide complexes with tetrakis(O-isopropyl)methyle-nediphosphonate: synthesis, structures and terahertz time-domain spectroscopy
Ma, Yan; Yang, Yong-Sheng; Jiang, Yu-Han; Li, Yue-Xue; Liu, Min; Li, Zhong-Feng; Han, Hong-Liang; Yang, Yu-Ping; Xin, Xiu-Lan; Jin, Qiong-Hua; RSC Adv. 7 (2017) 41651–; doi:10.1039/C7RA07888A

data_7228991
_publ_section_title
;
 Lanthanide contraction and chelating effect on a new family of lanthanide
 complexes with tetrakis(O-isopropyl)methyle-nediphosphonate: synthesis,
 structures and terahertz time-domain spectroscopy
;
_journal_issue                   66
_journal_name_full               'RSC Adv.'
_journal_page_first              41651
_journal_paper_doi               10.1039/C7RA07888A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C26 H80 Cl3 Eu O22 P4'
_chemical_formula_weight         1127.09
_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_creation_method           SHELXL-97
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                84.974(2)
_cell_angle_beta                 81.8110(10)
_cell_angle_gamma                76.2280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4108(12)
_cell_length_b                   15.3989(16)
_cell_length_c                   18.8774(19)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.801
_cell_measurement_theta_min      2.496
_cell_volume                     2904.8(5)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14719
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.007
_refine_diff_density_min         -2.433
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0086(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         10041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                7569
_reflns_number_total             10041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra07888a2.cif
_cod_data_source_block           110321d
_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               7228991