Remote C-H bond cooperation strategy enabled silver catalyzed borrowing hydrogen reactions.
Chen, Zhe; Ouyang, Laofeng; Wang, Ning; Li, Weikang; Ke, Zhuofeng; Chemical science 16 (2024) 163–170; doi:10.1039/d4sc05486e

data_1573255
_publ_section_title
;
 Remote C-H bond cooperation strategy enabled silver catalyzed borrowing
 hydrogen reactions.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              163
_journal_page_last               170
_journal_paper_doi               10.1039/d4sc05486e
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C10 H16 Ag N4, F6 P'
_chemical_formula_sum            'C10 H16 Ag F6 N4 P'
_chemical_formula_weight         445.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.597(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2729(13)
_cell_length_b                   21.486(2)
_cell_length_c                   6.9612(7)
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.181
_cell_measurement_theta_min      4.082
_cell_volume                     1567.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7706
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        52.942
_diffrn_reflns_theta_max         52.942
_diffrn_reflns_theta_min         4.083
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    8.057
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1694 before and 0.0941 after correction.
The Ratio of minimum to maximum transmission is 0.6630.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0919P)^2^+2.6239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1162
_reflns_number_total             1385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05486e2.cif
_cod_data_source_block           b23110105a1132_0m
_cod_depositor_comments
;
Adding full bibliography for 1573254--1573255.cif.

2025-08-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H64 Ag4 F24 N16 P4'
_cod_original_formula_weight         1780.43
_cod_original_formula_moiety         '4(C10 H16 Ag N4), 4(F6 P)'
_cod_original_formula_units_Z            1
_cod_database_code               1573255
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.794
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00D), C00B(H00E)
2.b Idealised Me refined as rotating group:
 C009(H00A,H00B,H00C), C00C(H00F,H00G,H00H)
;
_shelx_res_checksum              42417
_shelx_hkl_checksum              3962
_olex2_submission_special_instructions 'No special instructions were received'