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_1567250
_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         'Br, C6 H9 N2'
_chemical_formula_sum            'C6 H9 Br N2'
_chemical_formula_weight         189.06
_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
_audit_creation_date             2022-05-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.640(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8259(5)
_cell_length_b                   13.3434(7)
_cell_length_c                   7.8729(8)
_cell_measurement_reflns_used    712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5180
_cell_measurement_theta_min      4.0430
_cell_volume                     798.93(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.672
_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    -16.00  19.00   1.00   25.00    --  -16.52 -99.00-120.00   35
  2  \w    -18.00  11.00   1.00   25.00    --  -16.52 -99.00  90.00   29
  3  \w    -66.00   2.00   1.00   25.00    --  -16.52 -19.00 -30.00   68
;
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.672
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2231
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.967
_diffrn_reflns_theta_min         3.638
_exptl_absorpt_coefficient_mu    5.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0321P)^2^+0.0378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1052
_reflns_number_total             1427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2fd00093h2.cif
_cod_data_source_block           4picabromoidrata
_cod_depositor_comments
'Adding full bibliography for 1567249--1567254.cif.'
_cod_database_code               1567250
_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,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C005(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C009(H009)
2.c Idealised Me refined as rotating group:
 N002(H00A,H00B,H00C)
;
_shelx_res_checksum              79711
_shelx_hkl_checksum              18928
_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
;