Copper(I) complexes bearing pyrrole-bridged S,N and N-donor ligands as catalysts for tandem hydroamination-alkynylation: effect of anions on product formation.
Mondal, Munmun; Mani, Ganesan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13996–14010; doi:10.1039/d4dt01937g

data_7716737
_publ_section_title
;
 Copper(I) complexes bearing pyrrole-bridged S,N and N-donor ligands as
 catalysts for tandem hydroamination-alkynylation: effect of anions on
 product formation.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13996
_journal_page_last               14010
_journal_paper_doi               10.1039/d4dt01937g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C84 H84 N4 Ni2 O P4'
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2h3pt4
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_audit_update_record
;
2023-09-26 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.190(6)
_cell_angle_gamma                90
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_cell_length_c                   28.552(9)
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_cell_measurement_temperature    143(2)
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_diffrn_ambient_temperature      143(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_theta_min         2.172
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+11.5236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0802
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_reflns_number_gt                6925
_reflns_number_total             7659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01937g2.cif
_cod_data_source_block           PNNPNi(Cy)
_cod_depositor_comments
'Adding full bibliography for 7716734--7716739.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7716737
_shelx_shelxl_version_number     2018/3
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