Self-assembly of cuprous iodide cluster-based calix[4]resorcinarenes and photocatalytic properties
Hu, Chu-Xing; Xuan, Ya-Hui; Jiang, Zi-Hao; Lu, Tao; Yang, Jie; Yuan, Hui; Tian, You-Ping; Sun, Zheng-Guang; Jiang, Xuan-Feng; CrystEngComm 23 (2021) 7179–7185; doi:10.1039/D1CE01069G

data_7243636
_publ_section_title
;
 Self-assembly of cuprous iodide cluster-based calix[4]resorcinarenes and
 photocatalytic properties
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7179
_journal_page_last               7185
_journal_paper_doi               10.1039/D1CE01069G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C360 H312 Cu15 I19 N24 O48 S24'
_chemical_formula_weight         9875.96
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   32.1757(18)
_cell_length_b                   32.1757(18)
_cell_length_c                   13.5257(11)
_cell_measurement_reflns_used    6002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.111
_cell_measurement_theta_min      3.432
_cell_volume                     12126.8(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_number            6014
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        58.919
_diffrn_reflns_theta_max         58.919
_diffrn_reflns_theta_min         2.747
_exptl_absorpt_coefficient_mu    11.594
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             4850
_platon_squeeze_details
;
;
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     1008
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.2253
_refine_ls_R_factor_gt           0.1534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+402.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3230
_refine_ls_wR_factor_ref         0.3443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2529
_reflns_number_total             6014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01069g2.cif
_cod_data_source_block           hcx-6
_cod_depositor_comments
'Adding full bibliography for 7243636--7243637.cif.'
_cod_original_cell_volume        12126.8(17)
_cod_database_code               7243636
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30919
_shelx_hkl_checksum              77794