A stable well-defined copper hydride cluster consolidated with hemilabile phosphines.
Yuan, Shang-Fu; Luyang, Heng-Wang; Lei, Zhen; Wan, Xian-Kai; Li, Jiao-Jiao; Wang, Quan-Ming; Chemical communications (Cambridge, England) 57 (2021) 4315–4318; doi:10.1039/d1cc01161h

data_7128080
_publ_section_title
;
 A stable well-defined copper hydride cluster consolidated with hemilabile
 phosphines.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4315
_journal_page_last               4318
_journal_paper_doi               10.1039/d1cc01161h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'2(C102 H90 Cu8 N6 P6), 5(C H2 Cl2), 4(C F3 O3 S)'
_chemical_formula_sum            'C213 H190 Cl10 Cu16 F12 N12 O12 P12 S4'
_chemical_formula_weight         5208.78
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-02 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.777(2)
_cell_angle_beta                 91.477(2)
_cell_angle_gamma                105.027(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0215(4)
_cell_length_b                   15.7562(4)
_cell_length_c                   25.1672(6)
_cell_measurement_reflns_used    12372
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      65.6560
_cell_measurement_theta_min      3.7210
_cell_volume                     5367.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 5.2137
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35502
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        65.812
_diffrn_reflns_theta_max         65.812
_diffrn_reflns_theta_min         3.514
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90419
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             2634
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.279
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         18123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0780P)^2^+31.4629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14408
_reflns_number_total             18123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01161h2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7128080.cif.'
_cod_database_code               7128080
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C5(0.5) H5A(0.5) H5B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C132(H132), C133(H133),
 C134(H134), C135(H135), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C232(H232), C233(H233), C234(H234), C235(H235), C312(H312), C313(H313),
 C314(H314), C315(H315), C316(H316), C322(H322), C323(H323), C324(H324),
 C325(H325), C326(H326), C332(H332), C333(H333), C334(H334), C335(H335),
 C412(H412), C413(H413), C414(H414), C415(H415), C416(H416), C422(H422),
 C423(H423), C424(H424), C425(H425), C426(H426), C432(H432), C433(H433),
 C434(H434), C435(H435), C512(H512), C513(H513), C514(H514), C515(H515),
 C516(H516), C522(H522), C523(H523), C524(H524), C525(H525), C526(H526),
 C532(H532), C533(H533), C534(H534), C535(H535), C612(H612), C613(H613),
 C614(H614), C615(H615), C616(H616), C622(H622), C623(H623), C624(H624),
 C625(H625), C626(H626), C632(H632), C633(H633), C634(H634), C635(H635)
;
_shelx_res_checksum              43792
_shelx_hkl_checksum              45050
_olex2_submission_special_instructions 'No special instructions were received'