#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:06:41 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568033
loop_
_publ_author_name
'Takahashi, Maria'
'Asatani, Tsuyoshi'
'Morimoto, Tatsuki'
'Kamakura, Yoshinobu'
'Fujii, Kotaro'
'Yashima, Masatomo'
'Hosokawa, Naoki'
'Tamaki, Yusuke'
'Ishitani, Osamu'
_publ_section_title
;
 Supramolecular multi-electron redox photosensitisers comprising a
 ring-shaped Re(i) tetranuclear complex and a polyoxometalate.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              691
_journal_page_last               704
_journal_paper_doi               10.1039/d2sc04252e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C168 H160 N8 O48 P8 Re4 Si W12'
_chemical_formula_weight         6285.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.3070(10)
_cell_angle_beta                 101.0640(10)
_cell_angle_gamma                112.6480(10)
_cell_formula_units_Z            2
_cell_length_a                   18.8254(3)
_cell_length_b                   23.1045(3)
_cell_length_c                   33.0343(4)
_cell_measurement_reflns_used    90356
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.4120
_cell_measurement_theta_min      2.4000
_cell_volume                     12422.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            176153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    7.582
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.46452
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       plate
_exptl_crystal_F_000             5860
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.192
_refine_diff_density_min         -2.783
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2242
_refine_ls_number_reflns         43707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0969P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33447
_reflns_number_total             43707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04252e2.cif
_cod_data_source_block           ReRing-POM(Si)
_cod_depositor_comments
'Adding full bibliography for 1568032--1568033.cif.'
_cod_database_code               1568033
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.863
