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_1567254
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                113.498(14)
_cell_angle_beta                 97.081(12)
_cell_angle_gamma                93.535(9)
_cell_formula_units_Z            2
_cell_length_a                   4.3871(5)
_cell_length_b                   10.1081(12)
_cell_length_c                   10.2510(18)
_cell_measurement_reflns_used    703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7570
_cell_measurement_theta_min      4.0340
_cell_volume                     410.63(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (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 0.997
_diffrn_measured_fraction_theta_max 0.846
_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    -53.00  45.00   1.00    4.84    --   19.00 -38.00   0.00   98
  2  \w    -14.00  22.00   1.00    4.84    --  -17.75 -99.00  90.00   36
  3  \w    -21.00  55.00   1.00    4.84    --   19.00 -99.00 -90.00   76
  4  \w     43.00  93.00   1.00    4.84    --   19.00-178.00  60.00   50
  5  \w     -6.00  84.00   1.00    4.84    --   19.00  38.00-180.00   90
;
_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      -0.0315461000
_diffrn_orient_matrix_UB_12      0.0116298000
_diffrn_orient_matrix_UB_13      0.0697160000
_diffrn_orient_matrix_UB_21      0.1560934000
_diffrn_orient_matrix_UB_22      0.0300654000
_diffrn_orient_matrix_UB_23      0.0296770000
_diffrn_orient_matrix_UB_31      -0.0397762000
_diffrn_orient_matrix_UB_32      0.0700267000
_diffrn_orient_matrix_UB_33      0.0102065000
_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  0.0253
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3052
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.105
_diffrn_reflns_theta_min         3.704
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0030(12)
_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   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1271
_reflns_number_total             1853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2fd00093h4.cif
_cod_data_source_block           agbr_2pica_new
_cod_depositor_comments
'Adding full bibliography for 1567249--1567254.cif.'
_cod_original_cell_volume        410.63(10)
_cod_database_code               1567254
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Ag
_cell_oxdiff_angle_alpha         113.498(14)
_cell_oxdiff_angle_beta          97.081(12)
_cell_oxdiff_angle_gamma         93.535(9)
_cell_oxdiff_length_a            4.3871(5)
_cell_oxdiff_length_b            10.1081(12)
_cell_oxdiff_length_c            10.2510(18)
_cell_oxdiff_measurement_reflns_used 703
_cell_oxdiff_volume              410.63(10)
_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), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C4(H4)
;
_shelx_res_checksum              18881
_shelx_hkl_checksum              10086
_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.790