The synthesis and chiral crystal structures of two enantiomers of a Ag helical coordination polymer based on argentophilicity
Zhang, Ting; Huang, Hua-Qi; Cheng, Xiao-Yue; Guo, Dong; Mei, Hong-Xin; Huang, Rong-Bin; Zheng, Lan-Sun; CrystEngComm 18 (2016) 670–; doi:10.1039/C5CE01948F

data_7223613
_publ_section_title
;
 The synthesis and chiral crystal structures of two enantiomers of a Ag
 helical coordination polymer based on argentophilicity
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              670
_journal_paper_doi               10.1039/C5CE01948F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C16 H15 Ag2 N3 O6'
_chemical_formula_weight         561.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           179
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.5272(5)
_cell_length_b                   16.5272(5)
_cell_length_c                   12.7024(5)
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.9960
_cell_measurement_theta_min      4.6390
_cell_volume                     3004.80(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5850
_diffrn_reflns_theta_full        64.30
_diffrn_reflns_theta_max         64.30
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    16.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23016
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+4.6564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                1458
_reflns_number_total             1682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01948f2.cif
_cod_data_source_block           P65
_cod_depositor_comments
'Adding full bibliography for 7223612--7223613.cif.'
_cod_original_cell_volume        3004.79(17)
_cod_database_code               7223613