Electrical conductivity and luminescence properties of two silver(I) coordination polymers with heterocyclic nitrogen ligands
Rana, Abhinandan; Kumar Jana, Swapan; Pal, Tanusri; Puschmann, Horst; Zangrando, Ennio; Dalai, Sudipta; Journal of Solid State Chemistry 216 (2014) 49–55; doi:10.1016/j.jssc.2014.04.026

data_1562318
_publ_section_title
;
 Electrical conductivity and luminescence properties of two silver(I)
 coordination polymers with heterocyclic nitrogen ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              49
_journal_page_last               55
_journal_paper_doi               10.1016/j.jssc.2014.04.026
_journal_volume                  216
_journal_year                    2014
_chemical_formula_moiety         '0.25(C32 H40 Ag4 N12 O12)'
_chemical_formula_sum            'C8 H10 Ag N3 O3'
_chemical_formula_weight         304.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                95.330(2)
_cell_angle_beta                 94.693(2)
_cell_angle_gamma                92.915(2)
_cell_formula_units_Z            4
_cell_length_a                   7.15368(18)
_cell_length_b                   8.9039(2)
_cell_length_c                   15.2158(4)
_cell_measurement_reflns_used    13832
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.8977
_cell_measurement_theta_min      2.5467
_cell_volume                     960.08(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.3 (release 07-12-2010 CrysAlis171 .NET)
(compiled Dec  7 2010,09:24:43)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.3 (release 07-12-2010 CrysAlis171 .NET)
(compiled Dec  7 2010,09:24:43)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.3 (release 07-12-2010 CrysAlis171 .NET)
(compiled Dec  7 2010,09:24:43)
;
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
 H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
 H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 8.0756
_diffrn_measured_fraction_theta_full 0.998675
_diffrn_measurement_details
;
  1 omega  -41.00   49.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928   77.0000 -120.0000 90

  2 omega  -48.00   48.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928   77.0000  120.0000 96

  3 omega  -30.00   27.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928   77.0000   30.0000 57

  4 omega   -5.00   82.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       18.5616   77.0000 -180.0000 87

  5 omega   -8.00   62.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       18.5616   77.0000    0.0000 70

  6 omega  -91.00    7.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928  -38.0000 -150.0000 98

  7 omega  -88.00   12.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928  -77.0000 -180.0000 100

  8 omega  -91.00    7.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928  -38.0000  -30.0000 98

  9 omega  -95.00  -32.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928  179.0000 -120.0000 63

 10 omega  -91.00    7.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928  -38.0000   60.0000 98

 11 omega  -95.00  -32.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928  179.0000   90.0000 63

 12 omega   22.00   79.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       18.5616 -130.0000  172.0000 57

 13 omega   22.00   79.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       18.5616 -130.0000   -7.0000 57

 14 omega  -95.00  -32.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -18.0928  179.0000  -30.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0217989000
_diffrn_orient_matrix_UB_12      -0.0288285000
_diffrn_orient_matrix_UB_13      0.0412996000
_diffrn_orient_matrix_UB_21      0.0139115000
_diffrn_orient_matrix_UB_22      -0.0715467000
_diffrn_orient_matrix_UB_23      -0.0223489000
_diffrn_orient_matrix_UB_31      0.0962448000
_diffrn_orient_matrix_UB_32      0.0217602000
_diffrn_orient_matrix_UB_33      -0.0018886000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21238
_diffrn_reflns_theta_full        26.000000
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.3 (release 07-12-2010 CrysAlis171 .NET)
(compiled Dec  7 2010,09:24:43)
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            'clear ? colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.1034
_exptl_crystal_description       block
_exptl_crystal_F_000             596.7329
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.1444
_exptl_crystal_size_min          0.1138
_refine_diff_density_max         0.558946
_refine_diff_density_min         -0.450618
_refine_diff_density_rms         0.110271
_refine_ls_d_res_high            0.733889
_refine_ls_d_res_low             7.546259
_refine_ls_goodness_of_fit_ref   1.048164
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048164
_refine_ls_R_factor_all          0.024013
_refine_ls_R_factor_gt           0.021030
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+1.1158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.043630
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4387
_reflns_number_total             4710
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            JSSC-2014-216-49.cif
_cod_data_source_block           1
_cod_original_cell_volume        960.09(5)
_cod_database_code               1562318
_chemical_oxdiff_formula         'C20 H13 N3 O12 Ag'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32