Effect of increasing ligand length on the structure of silver complexes
Gschwind, Fabienne; Fromm, Katharina M.; CrystEngComm 14 (2012) 4008–; doi:10.1039/c2ce25110h

data_7207989
_publ_section_title
;
 Effect of increasing ligand length on the structure of silver complexes
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              4008
_journal_paper_doi               10.1039/c2ce25110h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C18 H22 Ag N2 O6, N O3'
_chemical_formula_sum            'C18 H22 Ag N3 O9'
_chemical_formula_weight         532.26
_chemical_name_common
'nictotinic acid monoethylene glycol monomethyl ether silver nitrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.62
_cell_angle_beta                 79.86
_cell_angle_gamma                76.96
_cell_formula_units_Z            2
_cell_length_a                   7.977
_cell_length_b                   8.818
_cell_length_c                   15.252
_cell_measurement_reflns_used    4628
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.37
_cell_volume                     1028.716
_computing_cell_refinement       Xred
_computing_data_collection       Stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1973
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17071
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.830
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1445
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+92.3819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3917
_refine_ls_wR_factor_ref         0.4215
_reflns_number_gt                3182
_reflns_number_total             4633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25110h.txt
_cod_data_source_block           h:\20x
_cod_original_cell_volume        1028.7
_cod_database_code               7207989