Binuclear copper iodine cluster-based coordination sheets as photocatalysts for decarboxylative cyanation.
Zhong, Bingwen; Huang, Huilin; Jing, Xu; Duan, Chunying; Chemical communications (Cambridge, England) 58 (2022) 3961–3964; doi:10.1039/d2cc00547f

data_7129744
_publ_section_title
;
 Binuclear copper iodine cluster-based coordination sheets as
 photocatalysts for decarboxylative cyanation.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3961
_journal_page_last               3964
_journal_paper_doi               10.1039/d2cc00547f
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C96 H84 Cu6 I6 N12, 2(O), C2 H3 N'
_chemical_formula_sum            'C98 H87 Cu6 I6 N13 O2'
_chemical_formula_weight         2621.44
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.323(2)
_cell_angle_beta                 97.137(3)
_cell_angle_gamma                114.728(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3961(9)
_cell_length_b                   15.0316(9)
_cell_length_c                   33.541(2)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.68
_cell_volume                     6066.0(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      130.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0734
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            61580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.275
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.183
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         21331
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0627
_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/[\s^2^(Fo^2^)+(0.0916P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13221
_reflns_number_total             21331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00547f2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7129743--7129744.cif.'
_cod_database_code               7129744
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details   Yellow
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C18(H18), C22(H22), C24(H24), C26(H26), C32(H32), C40(H40),
 C54(H54), C70(H70), C72(H72), C74(H74), C80(H80), C84(H84), C86(H86), C88(H88),
  C90(H90), C92(H92), C98(H98), C13(H13), C57(H57), C59(H59), C61(H61),
 C31(H31), C63(H63), C2(H2), C67(H67), C17(H17), C69(H69), C71(H71), C9(H9),
 C73(H73), C75(H75), C19(H19), C77(H77), C39(H39), C79(H79), C5(H5), C81(H81),
 C85(H85), C11(H11), C89(H89), C45(H45), C91(H91), C23(H23), C93(H93), C47(H47),
  C95(H95)
3.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C76(H76A,H76B,H76C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C55(H55A,H55B,H55C), C15(H15A,H15B,H15C), C37(H37A,H37B,H37C), C41(H41A,
 H41B,H41C), C83(H83A,H83B,H83C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C),
 C87(H87A,H87B,H87C), C97(H97A,H97B,H97C)
;
_shelx_res_checksum              69559
_shelx_hkl_checksum              13708
_shelx_fab_checksum              10317
_olex2_submission_special_instructions 'No special instructions were received'