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_1560562
_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         'C38 H44 Ag4 N8 O12 S4, 4(H2 O)'
_chemical_formula_sum            'C38 H52 Ag4 N8 O16 S4'
_chemical_formula_weight         1436.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 101.097(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.9120(10)
_cell_length_b                   10.8541(3)
_cell_length_c                   21.5655(6)
_cell_measurement_reflns_used    8570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8945
_cell_measurement_theta_min      3.1596
_cell_volume                     10086.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0454
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details
;
  1 omega   20.00   66.50   0.7500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7359 -116.0000 -111.0000 62

  2 omega    3.00   56.25   0.7500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7359   77.0000  -60.0000 71

  3 omega  -51.00   64.50   0.7500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7359    0.0000  120.0000 154
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0127379000
_diffrn_orient_matrix_UB_12      -0.0253911000
_diffrn_orient_matrix_UB_13      0.0113858000
_diffrn_orient_matrix_UB_21      0.0038390000
_diffrn_orient_matrix_UB_22      -0.0594119000
_diffrn_orient_matrix_UB_23      -0.0099185000
_diffrn_orient_matrix_UB_31      0.0096894000
_diffrn_orient_matrix_UB_32      -0.0099409000
_diffrn_orient_matrix_UB_33      0.0299239000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            cream
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.5344
_exptl_crystal_size_mid          0.1917
_exptl_crystal_size_min          0.0873
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0262P)^2^+2.6167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                7622
_reflns_number_total             10172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-249-174.cif
_cod_data_source_block           2
_cod_database_code               1560562