Efficient dye degradation and THz spectra of {PMo12} based rare earth phosphine oxide complexes
Hu, Cong; Li, Ying-Yu; Qiu, Qi-Ming; Han, Hong-Liang; Gu, Chao-Yue; Yang, Yu-Ping; Dai, Li-Xiong; Jin, Qiong-Hua; CrystEngComm  (2022) –; doi:10.1039/D2CE00989G

data_7245615
_publ_section_title
;
 Efficient dye degradation and THz spectra of {PMo12} based rare earth
 phosphine oxide complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00989G
_journal_year                    2022
_chemical_formula_sum            'C40 H96 Mo12 O64 P9 Tb'
_chemical_formula_weight         3190.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2022-06-15 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                68.855(2)
_cell_angle_beta                 67.695(2)
_cell_angle_gamma                65.7920(10)
_cell_formula_units_Z            1
_cell_length_a                   13.7846(14)
_cell_length_b                   14.6894(15)
_cell_length_c                   14.9564(14)
_cell_measurement_reflns_used    3041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.175
_cell_measurement_theta_min      2.555
_cell_volume                     2478.9(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12422
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  0.6445
_exptl_absorpt_correction_T_min  0.5129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.225
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         8505
_refine_ls_number_restraints     1108
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.1268
_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^)+(0.1320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3128
_refine_ls_wR_factor_ref         0.3458
_reflns_number_gt                4499
_reflns_number_total             8505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00989g2.cif
_cod_data_source_block           210416f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7245615