#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:23:28 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281467 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567251
loop_
_publ_author_name
'Zuffa, Caterina'
'Cappuccino, Chiara'
'Marchini, Marianna'
'Contini, Laura'
'Farinella, Francesco'
'Maini, Lucia'
_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
_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                 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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   67.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       19.0017   57.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00    6.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      -17.8298  -99.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   47.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       19.0017  -77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00  -37.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      -17.8298  178.0000    0.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω 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
;
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.
;
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0282P)²] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.84709(5) 0.69442(7) 0.76809(3) 0.0539(2) Uani 1 1 d . . . . .
Br1 Br 0.94526(6) 0.88454(8) 0.63060(4) 0.04132(19) Uani 1 1 d . . . . .
N2 N 0.8728(5) 0.9040(6) 0.9016(3) 0.0367(10) Uani 1 1 d . . . . .
H2A H 0.899365 0.815052 0.951870 0.044 Uiso 1 1 calc R U . . .
H2B H 0.949835 0.989149 0.904524 0.044 Uiso 1 1 calc R U . . .
N1 N 0.6486(5) 0.4896(6) 0.6890(3) 0.0398(10) Uani 1 1 d . . . . .
C2 C 0.5098(6) 0.5610(8) 0.6627(3) 0.0358(12) Uani 1 1 d . . . . .
H2 H 0.491566 0.699336 0.681979 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3923(6) 0.4440(8) 0.6091(3) 0.0337(11) Uani 1 1 d . . . . .
C5 C 0.5608(7) 0.1590(8) 0.6108(4) 0.0434(13) Uani 1 1 d . . . . .
H5 H 0.580818 0.019134 0.594426 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6720(6) 0.2884(8) 0.6630(4) 0.0404(12) Uani 1 1 d . . . . .
H6 H 0.767217 0.233875 0.680888 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7585(6) 1.0437(8) 0.9201(4) 0.0430(13) Uani 1 1 d . . . . .
H7A H 0.756530 1.178239 0.885158 0.052 Uiso 1 1 calc R U . . .
H7B H 0.783372 1.077686 0.988345 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4190(7) 0.2379(8) 0.5827(4) 0.0451(14) Uani 1 1 d . . . . .
H4 H 0.342710 0.152904 0.546499 0.054 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ag1 Br1 110.25(2) . 2_746 ?
N2 Ag1 Br1 113.26(11) . . ?
N2 Ag1 Br1 92.86(10) . 2_746 ?
N2 Ag1 N1 128.30(15) . . ?
N1 Ag1 Br1 106.04(10) . . ?
N1 Ag1 Br1 103.88(10) . 2_746 ?
Ag1 Br1 Ag1 104.248(19) . 2_756 ?
Ag1 N2 H2A 106.1 . . ?
Ag1 N2 H2B 106.1 . . ?
H2A N2 H2B 106.3 . . ?
C7 N2 Ag1 125.1(3) . . ?
C7 N2 H2A 106.1 . . ?
C7 N2 H2B 106.1 . . ?
C2 N1 Ag1 124.4(3) . . ?
C6 N1 Ag1 118.6(4) . . ?
C6 N1 C2 116.9(4) . . ?
N1 C2 H2 117.8 . . ?
N1 C2 C3 124.5(5) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 C7 120.1(5) . 2_646 ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C7 122.3(5) . 2_646 ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N2 C7 C3 113.4(4) . 2_656 ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C3 C7 H7A 108.9 2_656 . ?
C3 C7 H7B 108.9 2_656 . ?
H7A C7 H7B 107.7 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Br1 2.8471(7) 2_746 ?
Ag1 Br1 2.6757(7) . ?
Ag1 N2 2.276(4) . ?
Ag1 N1 2.295(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C7 1.464(6) . ?
N1 C2 1.338(6) . ?
N1 C6 1.336(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(7) . ?
C3 C7 1.505(7) 2_646 ?
C3 C4 1.373(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(7) . ?
C5 C4 1.380(8) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 H4 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N2 C7 C3 40.1(6) . . . 2_656 ?
Ag1 N1 C2 C3 175.0(4) . . . . ?
Ag1 N1 C6 C5 -176.3(4) . . . . ?
N1 C2 C3 C7 -177.4(5) . . . 2_646 ?
N1 C2 C3 C4 1.5(8) . . . . ?
C2 N1 C6 C5 0.7(7) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C6 N1 C2 C3 -1.9(8) . . . . ?
C6 C5 C4 C3 -1.0(8) . . . . ?
C7 C3 C4 C5 178.8(5) 2_646 . . . ?
C4 C5 C6 N1 0.6(8) . . . . ?
