Cu28H20: A Peculiar Chiral Nanocluster with an Exposed Cu Atom and 13 Surface Hydrides
liu, xianhu; Shen, Hui; Gao, Yang; Deng, Guocheng; Deng, Hongwen; Han, Ying-Zi; Teo, Boon K.; Zheng, Nanfeng; Chemical Communications  (2022) –; doi:10.1039/D1CC06415K

data_7130156
_publ_section_title
;
 Cu28H20: A Peculiar Chiral Nanocluster with an Exposed Cu Atom and 13
 Surface Hydrides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06415K
_journal_year                    2022
_chemical_formula_moiety         'C54 H146 Cu28 O18 P9 S18, C54 H52 Cu P4'
_chemical_formula_sum            'C108 H198 Cu29 O18 P13 S18'
_chemical_formula_weight         4607.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-02 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.11800(10)
_cell_length_b                   30.2812(2)
_cell_length_c                   29.3934(3)
_cell_measurement_reflns_used    27622
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      64.9750
_cell_measurement_theta_min      3.9870
_cell_volume                     16054.9(2)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58440
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        64.849
_diffrn_reflns_theta_max         64.849
_diffrn_reflns_theta_min         3.287
_exptl_absorpt_coefficient_mu    7.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57054
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       plate
_exptl_crystal_F_000             9256
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1791
_refine_ls_number_reflns         26567
_refine_ls_number_restraints     1554
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+12.1711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21793
_reflns_number_total             26567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06415k2.cif
_cod_data_source_block           1
_cod_database_code               7130156
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C03V \\sim C055 \\sim C056 \\sim O023: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C027 \\sim C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02D \\sim
C02E \\sim C02F \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02K \\sim
C02L \\sim C02M \\sim C02N \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim
C02S \\sim C02T \\sim C02U \\sim C02V \\sim C02W \\sim C02X \\sim C02Y \\sim
C02Z \\sim C030 \\sim C031 \\sim C032 \\sim C033 \\sim C034 \\sim C035 \\sim
C036 \\sim C037 \\sim C038 \\sim C039 \\sim C03A \\sim C03B \\sim C03C \\sim
C03D \\sim C03E \\sim C03F \\sim C03G \\sim C03H \\sim C03I \\sim C03J \\sim
C03K \\sim C03L \\sim C03M \\sim C03N \\sim C03O \\sim C03P \\sim C03Q \\sim
C03R \\sim C03S \\sim C03T \\sim C03U \\sim C03V \\sim C03W \\sim C03X \\sim
C03Y \\sim C03Z \\sim C040 \\sim C041 \\sim C042 \\sim C043 \\sim C044 \\sim
C045 \\sim C046 \\sim C047 \\sim C048 \\sim C049 \\sim C04A \\sim C04B \\sim
C04C \\sim C04D \\sim C04E \\sim C04F \\sim C04G \\sim C04H \\sim C04I \\sim
C04J \\sim C04K \\sim C04L \\sim C04M \\sim C04N \\sim C04O \\sim C04P \\sim
C04Q \\sim C04R \\sim C04S \\sim C04T \\sim C04U \\sim C04V \\sim C04W \\sim
C04X \\sim C04Y \\sim C04Z \\sim C050 \\sim C051 \\sim C052 \\sim C053 \\sim
C054 \\sim C055 \\sim C056: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
3.a Ternary CH refined with riding coordinates:
 C02E(H02E), C02H(H02H), C02L(H02L), C02X(H02X), C031(H031), C034(H034),
 C035(H035), C037(H037), C03J(H03J), C03P(H03P), C03T(H03T), C03U(H03U),
 C03V(H03V), C046(H046), C049(H049), C04H(H1), C04I(H2), C04M(H4)
3.b Secondary CH2 refined with riding coordinates:
 C02C(H02A,H02C), C02D(H02D,H02F), C02M(H02M,H02N), C02P(H02P,H02Q), C038(H03X,
 H03Y), C03I(H21,H)
3.c Aromatic/amide H refined with riding coordinates:
 C027(H027), C029(H029), C02B(H02B), C02F(H02G), C02G(H02I), C02J(H02J),
 C02K(H02K), C02O(H02O), C02Q(H02R), C02T(H02T), C02U(H02U), C02V(H02V),
 C02Z(H02Z), C030(H030), C032(H032), C033(H033), C036(H036), C03A(H03Z),
 C03C(H03), C03D(H16), C03E(H17), C03F(H18), C03G(H19), C03H(H20), C03L(H22),
 C03M(H23), C03N(H24), C03O(H25), C03R(H26), C03S(H27), C03X(H28), C03Z(H29),
 C040(H040), C047(H047), C04A(H30), C04D(H31), C04J(H32), C04K(H33), C04O(H34),
 C04Q(H35)
3.d Idealised Me refined as rotating group:
 C039(H03A,H03B,H03C), C03B(H03D,H03E,H03F), C03K(H03G,H03H,H03I), C03Q(H03K,
 H03L,H03M), C03W(H03N,H03O,H03Q), C03Y(H03R,H03S,H03W), C041(H04A,H04B,H04C),
 C042(H04D,H04E,H04F), C043(H04G,H04H,H04I), C044(H04J,H04K,H04L), C045(H04M,
 H04N,H04O), C048(H04P,H04Q,H04R), C04B(H04S,H04T,H04U), C04C(H04V,H04W,H04X),
 C04E(H04Y,HA,HB), C04F(H04Z,HC,HD), C04G(H04,HE,HF), C04L(H3,HG,HH), C04N(H5,
 HI,HJ), C04P(H6,HK,HL), C04R(H7,HM,HN), C04S(H8,HO,HP), C04T(H9,HQ,HR),
 C04U(H10,HS,HT), C04V(H11,HU,HV), C04W(H12,HW,HX), C04X(H13,HY,HZ), C04Y(H14,
 H36,H37), C04Z(H15,H38,H39), C050(H05A,H05B,H05C), C051(H05D,H05E,H05F),
 C052(H05G,H05H,H05I), C053(H05J,H05K,H05L), C054(H05M,H05N,H05O), C055(H05P,
 H05Q,H05R), C056(H05S,H05T,H05U)
;
_shelx_res_checksum              94693
_shelx_hkl_checksum              18632
_olex2_submission_special_instructions 'No special instructions were received'