A series of silver(I) coordination polymers with saccarinate and flexible aliphatic diamines
Yeşilel, Okan Zafer; Karamahmut, Bingül; Semerci, Fatih; Darcan, Cihan; Yılmaz, Filiz; Journal of Solid State Chemistry 249 (2017) 174–188; doi:10.1016/j.jssc.2017.01.022

data_1560563
_publ_section_title
;
 A series of silver(I) coordination polymers with saccarinate and flexible
 aliphatic diamines
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              174
_journal_page_last               188
_journal_paper_doi               10.1016/j.jssc.2017.01.022
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'C20 H24 Ag2 N4 O6 S2, 2(H2 O)'
_chemical_formula_sum            'C20 H28 Ag2 N4 O8 S2'
_chemical_formula_weight         732.32
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.882(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7439(12)
_cell_length_b                   21.692(2)
_cell_length_c                   10.7179(11)
_cell_measurement_reflns_used    658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6919
_cell_measurement_theta_min      3.3296
_cell_volume                     2650.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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      293(2)
_diffrn_detector_area_resol_mean 16.0454
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
  1 omega  -93.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.5523   19.0000 -180.0000 121

  2 omega  -16.00   11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.5523  -99.0000   90.0000 27

  3 omega  -40.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7866  -57.0000  -90.0000 93

  4 omega   -4.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7866   91.0000    1.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0090234000
_diffrn_orient_matrix_UB_12      0.0167581000
_diffrn_orient_matrix_UB_13      -0.0583662000
_diffrn_orient_matrix_UB_21      0.0338378000
_diffrn_orient_matrix_UB_22      0.0247107000
_diffrn_orient_matrix_UB_23      0.0330184000
_diffrn_orient_matrix_UB_31      0.0514253000
_diffrn_orient_matrix_UB_32      -0.0133402000
_diffrn_orient_matrix_UB_33      -0.0121925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1542
_diffrn_reflns_av_unetI/netI     0.3292
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.3605
_refine_ls_R_factor_gt           0.1132
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.3703
_reflns_number_gt                1361
_reflns_number_total             4214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-249-174.cif
_cod_data_source_block           3
_cod_original_cell_volume        2650.7(5)
_cod_database_code               1560563