Enhanced photoreduction of water catalyzed by a cucurbit[8]uril-secured platinum dimer
Masson, Eric; Rabbani, Ramin; Saeedi, Sima; Nazimuddin, Md; Barbero, Hector; Kyritsakas, Nathalie; White, Travis A.; Chemical Science  (2021) –; doi:10.1039/D1SC03743A

data_1565124
_publ_section_title
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 Enhanced photoreduction of water catalyzed by a cucurbit[8]uril-secured
 platinum dimer
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03743A
_journal_year                    2021
_chemical_formula_moiety         'C48H48N32O16,2(C22H17ClN3Pt)+ solvent'
_chemical_formula_sum            'C92 H82 Cl2 N38 O16 Pt2'
_chemical_formula_weight         2437.03
_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-2014/6
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                89.44
_cell_angle_beta                 82.949(4)
_cell_angle_gamma                89.97
_cell_formula_units_Z            4
_cell_length_a                   17.9543(13)
_cell_length_b                   20.7821(16)
_cell_length_c                   33.976(3)
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     12580.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            264585
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.600
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         1.762
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4872
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         3.504
_refine_diff_density_min         -4.534
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2633
_refine_ls_number_reflns         47500
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+328.0372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39282
_reflns_number_total             47500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03743a2.cif
_cod_data_source_block           e4624n_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        12581.1(16)
_cod_database_code               1565124
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.818
_shelxl_version_number           2014/6
_shelx_res_checksum              97243
_shelx_hkl_checksum              62193
_shelx_fab_checksum              99931