Dynamics of the alkyne → copper(i) interaction and its use in a heteroleptic four-component catalytic rotor
Saha, Suchismita; Kundu, Sohom; Biswas, Pronay Kumar; Bolte, Michael; Schmittel, Michael; Chemical Communications  (2022) –; doi:10.1039/D2CC04497H

data_7130958
_publ_section_title
;
 Dynamics of the alkyne \\rightarrow copper(i) interaction and its use in
 a heteroleptic four-component catalytic rotor
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04497H
_journal_year                    2022
_chemical_formula_moiety         'C39 H35 Cu I N2 O, F6 P'
_chemical_formula_sum            'C39 H35 Cu F6 I N2 O P'
_chemical_formula_weight         883.10
_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     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.434(4)
_cell_angle_beta                 103.968(4)
_cell_angle_gamma                100.004(4)
_cell_formula_units_Z            2
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_cell_length_b                   12.5683(7)
_cell_length_c                   14.3333(7)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      3.08
_cell_volume                     1928.89(18)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.266
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.020
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_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6784
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0549
_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^)+(0.1005P)^2^+3.5318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5725
_reflns_number_total             6784
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ms3
_cod_database_code               7130958
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.971
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_shelx_fab_checksum              81512