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_7245618
_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            'C32 H77 Mo12 N O59 P7 Y'
_chemical_formula_weight         2876.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 113.517(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.403(12)
_cell_length_b                   14.473(7)
_cell_length_c                   24.145(11)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.111
_cell_measurement_theta_min      2.145
_cell_volume                     8140(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40314
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.4949
_exptl_absorpt_correction_T_min  0.3866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         14333
_refine_ls_number_restraints     2466
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0866
_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^)+(0.0326P)^2^+195.2751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                9202
_reflns_number_total             14333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00989g2.cif
_cod_data_source_block           201124c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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        8140(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7245618