AgX-based hybrid coordination polymers: mechanochemical synthesis, structure and luminescence property characterization.
Zuffa, Caterina; Cappuccino, Chiara; Marchini, Marianna; Contini, Laura; Farinella, Francesco; Maini, Lucia; Faraday discussions 241 (2023) 448–465; doi:10.1039/d2fd00093h

data_1567252
_publ_section_title
;
 AgX-based hybrid coordination polymers: mechanochemical synthesis,
 structure and luminescence property characterization.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              448
_journal_page_last               465
_journal_paper_doi               10.1039/d2fd00093h
_journal_volume                  241
_journal_year                    2023
_chemical_formula_moiety         'C6 H8 Ag I N2'
_chemical_formula_sum            'C6 H8 Ag I N2'
_chemical_formula_weight         342.91
_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     dual
_audit_creation_date             2022-05-03
_audit_creation_method
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.447(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9162(7)
_cell_length_b                   4.5682(2)
_cell_length_c                   22.7197(8)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0660
_cell_measurement_theta_min      3.7740
_cell_volume                     1755.65(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.830
_diffrn_measurement_details
;
  1 omega  -90.00  -65.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3596 -178.0000  -30.0000 25

  2 omega  -50.00   73.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096    0.0000 -180.0000 123

  3 omega   31.00   88.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096   38.0000    0.0000 57

  4 omega  -35.00   20.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3596   57.0000    0.0000 55

  5 omega  -85.00  -28.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3596  -57.0000 -150.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0303163000
_diffrn_orient_matrix_UB_12      0.0536086000
_diffrn_orient_matrix_UB_13      -0.0184407000
_diffrn_orient_matrix_UB_21      0.0129100000
_diffrn_orient_matrix_UB_22      0.0953499000
_diffrn_orient_matrix_UB_23      0.0228080000
_diffrn_orient_matrix_UB_31      0.0259209000
_diffrn_orient_matrix_UB_32      -0.1102686000
_diffrn_orient_matrix_UB_33      0.0106865000
_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  0.0939
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.528
_diffrn_reflns_theta_min         3.587
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4028
_exptl_crystal_size_mid          0.0774
_exptl_crystal_size_min          0.0618
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2405
_reflns_number_total             4082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2fd00093h6.cif
_cod_data_source_block           AgI3pica_vial10
_cod_depositor_comments
'Adding full bibliography for 1567249--1567254.cif.'
_cod_database_code               1567252
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ag1 I1 C6 N2 H8'
_chemical_oxdiff_usercomment     3-pica_solid_liquid
_shelx_estimated_absorpt_t_max   0.718
_shelx_estimated_absorpt_t_min   0.206
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2B(H2BA,H2BB), N2A(H2AA,H2AB), C7A(H7AA,H7AB), C7B(H7BA,H7BB)
2.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C4A(H4A), C2A(H2A), C2B(H2B), C4B(H4B), C6B(H6B), C5B(H5B)
;
_shelx_res_checksum              90420
_shelx_hkl_checksum              60376
_olex2_submission_special_instructions 'No special instructions were received'