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_7229002
_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 H66 Cl3 La O16 P4'
_chemical_formula_weight         1003.93
_chemical_name_systematic
; 
 ? 
;
_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                99.0390(10)
_cell_angle_beta                 108.566(2)
_cell_angle_gamma                110.314(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2667(11)
_cell_length_b                   13.8644(13)
_cell_length_c                   16.750(2)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.299
_cell_measurement_theta_min      2.416
_cell_volume                     2415.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.983
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12576
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0755P)^2^+3.4352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                6625
_reflns_number_total             8371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra07888a2.cif
_cod_data_source_block           081026f
_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_cell_volume        2414.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229002