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_7211261
_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         'C20 H26 Ag2 N6, 2(Cl O4)'
_chemical_formula_sum            'C20 H26 Ag2 Cl2 N6 O8'
_chemical_formula_weight         765.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-05-13
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3229(9)
_cell_length_b                   21.2905(11)
_cell_length_c                   8.0381(4)
_cell_measurement_temperature    114(2)
_cell_volume                     2622.3(2)
_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-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      114(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14890
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         1.913
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 1152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.051(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0628P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3444
_reflns_number_total             5371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce41707g.txt
_cod_data_source_block           complex8
_cod_database_code               7211261
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(C2)=Sof(H2A)=Sof(C3')=Sof(H3'A)=Sof(H3'B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(C6)=Sof(H6A)=Sof(H6B)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2')=Sof(H2'A)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4')=Sof(H4'A)=Sof(H4'B)=Sof(C5')=Sof(H5'A)=Sof(C6')=Sof(H6'A)=Sof(H6'B)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C3(H3A,H3B), C4'(H4'A,H4'B), C3'(H3'A,H3'B),
 C4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C17(H17), C9(H9), C12(H12), C15(H15), C8(H8), C7(H7),
 C2'(H2'A), C5'(H5'A), C2(H2A), C5(H5A)
4.c X=CH2 refined with riding coordinates:
 C11(H11A,H11B), C16(H16A,H16B), C1(H1A,H1B), C6'(H6'A,H6'B), C1'(H1'A,H1'B),
 C6(H6A,H6B)
;
_shelx_estimated_absorpt_t_max   0.902
_shelx_estimated_absorpt_t_min   0.630
_shelx_hkl_checksum              46064