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_1567251
_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 Br N2'
_chemical_formula_sum            'C6 H8 Ag Br N2'
_chemical_formula_weight         295.92
_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
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_cell_angle_alpha                90
_cell_angle_beta                 105.712(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4518(6)
_cell_length_b                   6.1880(3)
_cell_length_c                   14.3981(9)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9610
_cell_measurement_theta_min      3.5870
_cell_volume                     810.65(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_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_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
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  1 omega    5.00   67.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       19.0017   57.0000   60.0000 62

  2 omega  -19.00    6.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      -17.8298  -99.0000  -30.0000 25

  3 omega  -51.00   47.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       19.0017  -77.0000 -120.0000 98

  4 omega  -69.00  -37.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      -17.8298  178.0000    0.0000 32
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3457
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.112
_diffrn_reflns_theta_min         3.606
_exptl_absorpt_coefficient_mu    7.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0064(5)
_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   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1478
_reflns_number_total             1874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2fd00093h5.cif
_cod_data_source_block           agbr_3pica_new
_cod_depositor_comments
'Adding full bibliography for 1567249--1567254.cif.'
_cod_database_code               1567251
_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, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C4(H4)
;
_shelx_res_checksum              81812
_shelx_hkl_checksum              42493
_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
;