Discrete copper(i) chalcogenones with metal–metal interaction
Mandal, Suman; Harijan, Dinesh; Kumari, Kusum; Singh, Saurabh Kumar; Rengan, Aravind Kumar; Prabusankar, Ganesan; New Journal of Chemistry 48 (2024) 12501–12509; doi:10.1039/D4NJ01758G

data_7063238
_publ_section_title
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 Discrete copper(i) chalcogenones with metal--metal interaction
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12501
_journal_page_last               12509
_journal_paper_doi               10.1039/D4NJ01758G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'0.995(C44.203 H52.24 Cu1.989 N12.055 Se4.009), 2(F6 P), 2(C H Cl3)'
_chemical_formula_sum            'C46 H54 Cl6 Cu2 F12 N12 P2 Se4'
_chemical_formula_weight         1720.57
_chemical_name_systematic        'Cu PF6'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.830(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.441(6)
_cell_length_b                   10.490(6)
_cell_length_c                   27.824(15)
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.323
_cell_measurement_theta_min      2.447
_cell_volume                     3268(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX CCD III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9040.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_preparation       CH2Cl2
_exptl_crystal_recrystallization_method CHCl3
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.103
_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     384
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0819P)^2^+3.4555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4527
_reflns_number_total             7229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01758g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7063237--7063239.cif.'
_cod_database_code               7063238
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cu1(0.99)
2.a Ternary CH refined with riding coordinates:
 C9(H9), C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_shelx_res_checksum              37082
_shelx_hkl_checksum              23776
_olex2_submission_special_instructions 'No special instructions were received'