Lanthanide diphosphonates based on a V-shaped ligand: syntheses, structures, experimental and theoretical luminescence properties
Tang, Si-Fu; Li, Xuebing; CrystEngComm 17 (2015) 7723–; doi:10.1039/C5CE01366F

data_7222110
_publ_section_title
;
 Lanthanide diphosphonates based on a V-shaped ligand: syntheses,
 structures, experimental and theoretical luminescence properties
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7723
_journal_paper_doi               10.1039/C5CE01366F
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_sum            'C21 H34 O23 P6 Tb2'
_chemical_formula_weight         1158.14
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-24 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0134(11)
_cell_length_b                   16.0134(11)
_cell_length_c                   16.0134(11)
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.975
_cell_measurement_theta_min      3.116
_cell_volume                     4106.3(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10160
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         3.116
_exptl_absorpt_coefficient_mu    3.728
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.022(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1219
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+63.1804P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.787
_reflns_friedel_fraction_full    0.978
_reflns_friedel_fraction_max     0.993
_reflns_number_gt                1109
_reflns_number_total             1219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01366f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7222107--7222110.cif.'
_cod_original_cell_volume        4106.3(8)
_cod_database_code               7222110
_shelxl_version_number           2013-2
_shelx_res_checksum              76139