Diallylaminoarenes: a new class of versatile ligands for silver(i) that consistently lead to one-dimensional polymeric metallosupramolecular assemblies
Kelemu, Solomon W.; Steel, Peter J.; CrystEngComm 15 (2013) 9064–; doi:10.1039/c3ce41707g

data_7211263
_publ_section_title
;
 Diallylaminoarenes: a new class of versatile ligands for silver(i) that
 consistently lead to one-dimensional polymeric metallosupramolecular
 assemblies
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              9064
_journal_paper_doi               10.1039/c3ce41707g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C19 H24 Ag2 F3 N4 O3 S3, C F3 O3 S'
_chemical_formula_sum            'C20 H24 Ag2 F6 N4 O6 S4'
_chemical_formula_weight         874.41
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2013-05-18
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                113.746(2)
_cell_angle_beta                 92.329(2)
_cell_angle_gamma                90.687(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8652(3)
_cell_length_b                   14.0587(5)
_cell_length_c                   14.8864(6)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1504.73(10)
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      117.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30605
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.984
_diffrn_reflns_theta_min         2.581
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.779319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   25.05
_exptl_transmission_factor_min   2.58
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0662P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5123
_reflns_number_total             6514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce41707g.txt
_cod_data_source_block           complex10
_cod_database_code               7211263
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C4')=Sof(H4'A)=Sof(H4'B)=Sof(C5')=Sof(H5')=Sof(C6')=Sof(H6'A)=Sof(H6'B)=
 Sof(N2')=Sof(C7')=Sof(H7'A)=Sof(H7'B)=Sof(C8')=Sof(H8')=Sof(S2')=Sof(C16')=
 Sof(H16C)=Sof(H16D)=Sof(C17')=Sof(H17A)=1-FVAR(1)
 Sof(N2)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(S2)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(C17)=Sof(H17)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C7(H7A,H7B), C4'(H4'A,H4'B), C7'(H7'A,H7'B), C13(H13A,H13B),
 C16(H16A,H16B), C16'(H16C,H16D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C5'(H5'), C8'(H8'), C11(H11), C14(H14),
 C17(H17), C17'(H17A)
3.c X=CH2 refined with riding coordinates:
 C6(H6A,H6B), C6'(H6'A,H6'B), C9(H9A,H9B), C15(H15A,H15B), C18(H17',H18)
;
_shelx_estimated_absorpt_t_max   0.852
_shelx_estimated_absorpt_t_min   0.497
_shelx_hkl_checksum              31566