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_7245614
_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            'C44 H102 Gd Mo12 N2 O68 P9'
_chemical_formula_weight         3334.54
_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                100.360(3)
_cell_angle_beta                 94.898(2)
_cell_angle_gamma                114.438(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9774(11)
_cell_length_b                   14.8473(16)
_cell_length_c                   28.034(3)
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.349
_cell_measurement_theta_min      2.704
_cell_volume                     5126.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26160
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.7247
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3254
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.136
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         17796
_refine_ls_number_restraints     2422
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0942
_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^)+(0.1301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2431
_refine_ls_wR_factor_ref         0.2849
_reflns_number_gt                9280
_reflns_number_total             17796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00989g2.cif
_cod_data_source_block           210509f
_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_cell_volume        5126.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7245614