Rationalization of the structural, electronic and photophysical properties of silver(I) halide <i>n</i>-picolylamine hybrid coordination polymers.
Zuffa, Caterina; Veclani, Daniele; Marchini, Marianna; Monti, Filippo; Cappuccino, Chiara; Maini, Lucia; Ventura, Barbara; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2799–2811; doi:10.1039/d4dt03003f

data_7718264
_publ_section_title
;
 Rationalization of the structural, electronic and photophysical
 properties of silver(I) halide <i>n</i>-picolylamine hybrid coordination
 polymers.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2799
_journal_page_last               2811
_journal_paper_doi               10.1039/d4dt03003f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C6 H9 Ag Cl2 N2'
_chemical_formula_sum            'C6 H9 Ag Cl2 N2'
_chemical_formula_weight         287.92
_chemical_name_systematic        '[Ag(H4-pica)Cl2]n'
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-06-13 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2106(4)
_cell_length_b                   7.0400(3)
_cell_length_c                   19.2703(5)
_cell_measurement_reflns_used    8589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6100
_cell_measurement_theta_min      3.4440
_cell_volume                     1792.19(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -85.00   2.00   1.00   21.45    --  -16.52 -57.00 120.00   87
  2  \w    -86.00   2.00   1.00   21.45    --  -16.52 -38.00 -60.00   88
  3  \w    -36.00  50.00   1.00   21.45    --  -16.52  38.00  30.00   86
  4  \w    -71.00   4.00   1.00   21.45    --  -16.52 124.00  48.84   75
  5  \w    -85.00   6.00   1.00   21.45    --  -16.52 -38.00-150.00   91
  6  \w    -16.00  23.00   1.00   21.45    --  -16.52 -99.00  30.00   39
  7  \w    -83.00 -11.00   1.00   21.45    --  -16.52 143.00 126.00   72
  8  \w     37.00  87.00   1.00   21.45    --   17.61  38.00  60.00   50
  9  \w     57.00  83.00   1.00   21.45    --   17.61-143.00  71.00   26
 10  \w    -49.00  35.00   1.00   21.45    --   17.61 -38.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183903000
_diffrn_orient_matrix_UB_12      0.0933852000
_diffrn_orient_matrix_UB_13      -0.0057173000
_diffrn_orient_matrix_UB_21      -0.0056092000
_diffrn_orient_matrix_UB_22      0.0128039000
_diffrn_orient_matrix_UB_23      0.0363020000
_diffrn_orient_matrix_UB_31      0.0501381000
_diffrn_orient_matrix_UB_32      0.0355883000
_diffrn_orient_matrix_UB_33      0.0019930000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25352
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         3.445
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+4.7932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1968
_reflns_number_total             2246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03003f2.cif
_cod_data_source_block           agcl_4pica_acn_b
_cod_database_code               7718264
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00E,H00F)
2.b Me refined with riding coordinates:
 N005(H00A,H00B,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00A(H00D)
;
_shelx_res_checksum              91685
_shelx_hkl_checksum              41711
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.613
_oxdiff_exptl_absorpt_empirical_full_min 0.824