[Cu18H3(S-Adm)12(PPh3)4Cl2]: Fusion of Platonic and Johnson Solids Through Cu(0) Center and Its Photophysical Properties
Mandal, Sukhendu; Das, Anish Kumar; Biswas, Sourav; Wani, Vaibhav Shridhar; Nair, Akhil S.; Pathak, Biswarup; Chemical Science  (2022) –; doi:10.1039/D2SC02544B

data_1567063
_publ_section_title
;
 [Cu18H3(S-Adm)12(PPh3)4Cl2]: Fusion of Platonic and Johnson Solids
 Through Cu(0) Center and Its Photophysical Properties
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02544B
_journal_year                    2022
_chemical_formula_moiety         'C192 H242 Cl2 Cu18 P4 S12'
_chemical_formula_sum            'C192 H242 Cl2 Cu18 P4 S12'
_chemical_formula_weight         4273.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-10-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-05 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5215(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2184(2)
_cell_length_b                   47.4362(6)
_cell_length_c                   24.0097(3)
_cell_measurement_reflns_used    27829
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      76.0220
_cell_measurement_theta_min      2.8260
_cell_volume                     21520.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     35.00  81.00   1.00    2.34    --   48.45-111.00-149.00   46
  2  \w    -79.00 -52.00   1.00    9.35    --  -86.25 111.00 -56.00   27
  3  \w    -41.00 -14.00   1.00    9.35    --  -86.25 111.00 -56.00   27
  4  \w   -157.00 -88.00   1.00    9.35    --  -86.25-111.00-149.00   69
  5  \w    106.00 142.00   1.00    9.35    --  106.49 111.00 -56.00   36
  6  \w    145.00 176.00   1.00    9.35    --  106.49 111.00 -56.00   31
  7  \w    -82.00  -2.00   1.00    2.34    --  -48.45 111.00 -56.00   80
  8  \w   -119.00 -74.00   1.00    2.34    --  -48.45-125.00 -30.00   45
  9  \w    -27.00  26.00   1.00    2.34    --  -48.45  19.00-150.00   53
 10  \w   -119.00 -73.00   1.00    2.34    --  -48.45-125.00   0.00   46
 11  \w    -86.00 -13.00   1.00    9.35    --  -86.25 125.00  90.00   73
 12  \w     34.00 110.00   1.00    9.35    --  106.49-125.00 -30.00   76
 13  \w     41.00  66.00   1.00    9.35    --  106.49 -57.00 -30.00   25
 14  \w     38.00  65.00   1.00    9.35    --  106.49 -57.00  30.00   27
 15  \w     34.00  66.00   1.00    9.35    --  106.49 -57.00  60.00   32
 16  \w     34.00  66.00   1.00    9.35    --  106.49 -57.00-150.00   32
 17  \w     34.00  92.00   1.00    9.35    --  106.49 -99.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0454069000
_diffrn_orient_matrix_UB_12      0.0072642000
_diffrn_orient_matrix_UB_13      -0.0580023000
_diffrn_orient_matrix_UB_21      -0.0032368000
_diffrn_orient_matrix_UB_22      0.0309850000
_diffrn_orient_matrix_UB_23      0.0183627000
_diffrn_orient_matrix_UB_31      0.0676731000
_diffrn_orient_matrix_UB_32      0.0063686000
_diffrn_orient_matrix_UB_33      -0.0236238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            136476
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             8808
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2065
_refine_ls_number_reflns         37748
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+45.2910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28836
_reflns_number_total             37748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02544b3.cif
_cod_data_source_block           211013f_auto
_cod_database_code               1567063
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CuPC
_reflns_odcompleteness_completeness 93.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C22 \\sim C24 \\sim C62 \\sim C75 \\sim C116 \\sim C160 \\sim C165: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
3.a Ternary CH refined with riding coordinates:
 C6(H3), C20(H10), C26(H13), C30(H15), C44(H22), C48(H24), C50(H25), C52(H26),
 C74(H37), C94(H47), C102(H51), C114(H57), C120(H60), C130(H65), C172(H86),
 C180(H90), C190(H95), C25(H101), C101(H102), C105(H106), C27(H109), C113(H114),
  C57(H115), C15(H121), C127(H128), C2(H129), C67(H135), C135(H136), C69(H139),
 C139(H140), C71(H143), C19(H153), C157(H158), C79(H159), C175(H176), C189(H190)
3.b Secondary CH2 refined with riding coordinates:
 C14(H7A,H7B), C18(H9A,H9B), C24(H12A,H12B), C28(H14A,H14B), C32(H16A,H16B),
 C54(H27A,H27B), C58(H29A,H29B), C64(H32A,H32B), C66(H33A,H33B), C70(H35A,H35B),
  C72(H36A,H36B), C76(H38A,H38B), C78(H39A,H39B), C80(H40A,H40B), C88(H44A,
 H44B), C90(H45A,H45B), C92(H46A,H46B), C98(H49A,H49B), C100(H50A,H50B),
 C110(H55A,H55B), C112(H56A,H56B), C118(H59A,H59B), C122(H61A,H61B), C124(H62A,
 H62B), C128(H64A,H64B), C134(H67A,H67B), C138(H69A,H69B), C144(H72A,H72B),
 C148(H74A,H74B), C162(H81A,H81B), C164(H82A,H82B), C166(H83A,H83B), C168(H84A,
 H84B), C178(H89A,H89B), C186(H93A,H93B), C3(H97A,H97B), C49(H99A,H99B),
 C99(H10A,H10B), C51(H10C,H10D), C103(H10E,H10F), C107(H10G,H10H), C111(H11A,
 H11B), C29(H11C,H11D), C59(H11E,H11F), C119(H12C,H12D), C121(H12E,H12F),
 C61(H12G,H12H), C125(H12I,H12J), C63(H12K,H12L), C129(H13A,H13B), C131(H13C,
 H13D), C33(H13E,H13F), C133(H13G,H13H), C17(H13I,H13J), C35(H14C,H14D),
 C141(H14E,H14F), C143(H14G,H14H), C145(H14I,H14J), C73(H14K,H14L), C151(H15A,
 H15B), C153(H15C,H15D), C39(H15E,H15F), C159(H16C,H16D), C167(H16E,H16F),
 C169(H17A,H17B), C173(H17C,H17D), C179(H18A,H18B), C181(H18C,H18D), C91(H18E,
 H18F), C183(H18G,H18H), C187(H18I,H18J)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H2), C10(H5), C22(H11), C34(H17), C38(H19), C42(H21), C46(H23), C62(H31),
 C82(H41), C86(H43), C96(H48), C106(H53), C126(H63), C136(H68), C140(H70),
 C142(H71), C146(H73), C150(H75), C154(H77), C158(H79), C160(H80), C170(H85),
 C174(H87), C176(H88), C182(H91), C192(H96), C13(H105), C53(H107), C55(H111),
 C7(H113), C115(H116), C117(H118), C123(H124), C31(H125), C65(H131), C9(H145),
 C37(H149), C75(H151), C77(H155), C155(H156), C5(H161), C161(H162), C81(H163),
 C163(H164), C41(H165), C165(H166), C83(H167), C21(H169), C85(H171), C171(H172),
  C43(H173), C87(H175), C11(H177), C89(H179), C45(H181), C23(H185), C185(H186),
 C93(H187), C47(H189), C95(H191), C191(H192)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              51936
_shelx_hkl_checksum              88303
_shelx_fab_checksum              89855
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.886