Photochemical syntheses, transformations, and bioorthogonal chemistry of <i>trans</i>-cycloheptene and sila <i>trans</i>-cycloheptene Ag(i) complexes.
Fang, Yinzhi; Zhang, Han; Huang, Zhen; Scinto, Samuel L.; Yang, Jeffrey C.; Am Ende, Christopher W.; Dmitrenko, Olga; Johnson, Douglas S.; Fox, Joseph M.; Chemical science 9 (2018) 1953–1963; doi:10.1039/c7sc04773h

data_1548637
_publ_section_title
;
 Photochemical syntheses, transformations, and bioorthogonal chemistry of
 <i>trans</i>-cycloheptene and sila <i>trans</i>-cycloheptene Ag(i)
 complexes.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1953
_journal_page_last               1963
_journal_paper_doi               10.1039/c7sc04773h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C18 H20 Ag N O3 Si'
_chemical_formula_weight         434.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-04 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.6900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5090(10)
_cell_length_b                   8.4282(5)
_cell_length_c                   13.9655(8)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.50
_cell_volume                     1765.53(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.716
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.345
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_refine_diff_density_max         1.796
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0798P)^2^+1.7044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3743
_reflns_number_total             4077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04773h3.cif
_cod_data_source_block           joef124
_cod_depositor_comments
'Adding full bibliography for 1548636--1548637.cif.'
_cod_database_code               1548637
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.797
_shelx_res_checksum              80471