#------------------------------------------------------------------------------
#$Date: 2023-12-12 14:54:19 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567254.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_1567254
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      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  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -53.00  45.00   1.00    4.84    --   19.00 -38.00   0.00   98
  2  ω    -14.00  22.00   1.00    4.84    --  -17.75 -99.00  90.00   36
  3  ω    -21.00  55.00   1.00    4.84    --   19.00 -99.00 -90.00   76
  4  ω     43.00  93.00   1.00    4.84    --   19.00-178.00  60.00   50
  5  ω     -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       'ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0274P)²] where P=(Fo²+2Fc²)/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 > 2σ(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
_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.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.74485(11) 0.09834(5) 0.46284(6) 0.0639(2) Uani 1 1 d . . . . .
Br1 Br 1.16073(13) -0.01924(7) 0.30199(7) 0.0518(2) Uani 1 1 d . . . . .
N2 N 0.6537(10) 0.3352(5) 0.5755(6) 0.0501(13) Uani 1 1 d . . . . .
H2A H 0.826064 0.392657 0.586939 0.060 Uiso 1 1 calc R U . . .
H2B H 0.508896 0.353104 0.517904 0.060 Uiso 1 1 calc R U . . .
N1 N 0.2579(11) 0.5608(5) 0.6990(6) 0.0492(13) Uani 1 1 d . . . . .
C2 C 0.4718(13) 0.5268(6) 0.7843(7) 0.0446(14) Uani 1 1 d . . . . .
C6 C 0.1802(13) 0.6949(7) 0.7573(8) 0.0547(17) Uani 1 1 d . . . . .
H6 H 0.028760 0.720105 0.702490 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3039(15) 0.7988(7) 0.8907(8) 0.0612(19) Uani 1 1 d . . . . .
H5 H 0.244845 0.891886 0.923354 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5554(14) 0.3744(6) 0.7152(7) 0.0574(17) Uani 1 1 d . . . . .
H1A H 0.720466 0.362221 0.780193 0.069 Uiso 1 1 calc R U . . .
H1B H 0.377341 0.306756 0.704108 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6023(14) 0.6226(7) 0.9192(7) 0.0544(16) Uani 1 1 d . . . . .
H3 H 0.748508 0.595307 0.974421 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5152(15) 0.7613(7) 0.9737(8) 0.0632(19) Uani 1 1 d . . . . .
H4 H 0.600883 0.827918 1.066113 0.076 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
Ag1 Ag1 Ag1 84.92(3) 2_656 2_756 ?
Br1 Ag1 Ag1 55.78(2) 1_455 2_656 ?
Br1 Ag1 Ag1 50.13(2) 2_756 2_756 ?
Br1 Ag1 Ag1 120.77(3) . 2_656 ?
Br1 Ag1 Ag1 54.54(2) 2_756 2_656 ?
Br1 Ag1 Ag1 123.29(3) 1_455 2_756 ?
Br1 Ag1 Ag1 55.45(2) . 2_756 ?
Br1 Ag1 Br1 110.31(3) 1_455 2_756 ?
Br1 Ag1 Br1 108.45(3) . 1_455 ?
Br1 Ag1 Br1 105.57(2) . 2_756 ?
N2 Ag1 Ag1 107.64(12) . 2_656 ?
N2 Ag1 Ag1 133.95(13) . 2_756 ?
N2 Ag1 Br1 98.78(12) . 1_455 ?
N2 Ag1 Br1 131.58(12) . . ?
N2 Ag1 Br1 101.15(13) . 2_756 ?
Ag1 Br1 Ag1 108.45(3) . 1_655 ?
Ag1 Br1 Ag1 74.43(2) . 2_756 ?
Ag1 Br1 Ag1 69.69(3) 1_655 2_756 ?
Ag1 N2 H2A 108.4 . . ?
Ag1 N2 H2B 108.4 . . ?
H2A N2 H2B 107.5 . . ?
C1 N2 Ag1 115.4(4) . . ?
C1 N2 H2A 108.4 . . ?
C1 N2 H2B 108.4 . . ?
C6 N1 C2 115.3(5) . . ?
N1 C2 C1 114.0(6) . . ?
N1 C2 C3 122.9(5) . . ?
C3 C2 C1 123.1(6) . . ?
N1 C6 H6 117.2 . . ?
N1 C6 C5 125.7(6) . . ?
C5 C6 H6 117.2 . . ?
C6 C5 H5 121.2 . . ?
C4 C5 C6 117.6(6) . . ?
C4 C5 H5 121.2 . . ?
N2 C1 C2 115.5(5) . . ?
N2 C1 H1A 108.4 . . ?
N2 C1 H1B 108.4 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(6) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
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 Ag1 3.2987(10) 2_756 ?
Ag1 Ag1 3.1990(11) 2_656 ?
Ag1 Br1 2.7782(9) 1_455 ?
Ag1 Br1 2.6281(8) . ?
Ag1 Br1 2.8204(10) 2_756 ?
Ag1 N2 2.292(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C1 1.454(7) . ?
N1 C2 1.357(7) . ?
N1 C6 1.331(7) . ?
C2 C1 1.508(7) . ?
C2 C3 1.359(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.368(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.353(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.385(8) . ?
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 C1 C2 -175.5(4) . . . . ?
N1 C2 C1 N2 53.6(7) . . . . ?
N1 C2 C3 C4 0.1(9) . . . . ?
N1 C6 C5 C4 -2.7(10) . . . . ?
C2 N1 C6 C5 2.2(9) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C6 N1 C2 C1 -179.9(5) . . . . ?
C6 N1 C2 C3 -0.8(9) . . . . ?
C6 C5 C4 C3 1.7(10) . . . . ?
C1 C2 C3 C4 179.1(5) . . . . ?
C3 C2 C1 N2 -125.4(7) . . . . ?
