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#$Date: 2024-02-04 14:01:39 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714575.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_7714575
loop_
_publ_author_name
'Lenz, Tabea'
'Hebenbrock, Marian'
_publ_section_title
;
 Phenylsilver - an unexpected one-dimensional coordination polymer of
 silver(I) tetrads.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              423
_journal_page_last               427
_journal_paper_doi               10.1039/d3dt03007e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C11 H15 B F N O2'
_chemical_formula_weight         223.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-08-28 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7095(3)
_cell_length_b                   10.7458(5)
_cell_length_c                   15.4294(6)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.64
_cell_volume                     1112.44(8)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX3 2019/0'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker Venture D8 mit Photon III CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14570
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         2.640
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0453
_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)+(0.0435P)²+0.7119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1312
_reflns_number_total             1338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03007e2.cif
_cod_data_source_block           sad_a
_cod_depositor_comments
'Adding full bibliography for 7714575--7714579.cif.'
_cod_database_code               7714575
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
F1 F -0.09626(19) 0.750000 0.73572(7) 0.0435(4) Uani 1 2 d S T P . .
O1 O 0.24626(14) 0.63627(10) 0.35267(6) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.5314(2) 0.750000 0.41040(9) 0.0238(3) Uani 1 2 d S T P . .
C1 C 0.6114(3) 0.750000 0.49759(13) 0.0622(10) Uani 1 2 d S T P A .
H1A H 0.585380 0.830712 0.524911 0.093 Uiso 0.5 1 calc R U P . .
H1B H 0.755483 0.735313 0.495383 0.093 Uiso 0.5 1 calc R U P . .
H1C H 0.547541 0.683975 0.531479 0.093 Uiso 0.5 1 calc R U P . .
B1 B 0.2791(3) 0.750000 0.40103(12) 0.0200(4) Uani 1 2 d S T P A .
C2A C 0.5853(5) 0.6146(4) 0.3810(4) 0.0401(11) Uani 0.517(9) 1 d . U P A 1
H2AA H 0.717006 0.612763 0.352093 0.048 Uiso 0.517(9) 1 calc R U P A 1
H2AB H 0.588029 0.557305 0.431230 0.048 Uiso 0.517(9) 1 calc R U P A 1
C3A C 0.4267(17) 0.5803(10) 0.3204(5) 0.0430(17) Uani 0.517(9) 1 d . U P A 1
H3AA H 0.457323 0.611620 0.261602 0.052 Uiso 0.517(9) 1 calc R U P A 1
H3AB H 0.412403 0.488652 0.317699 0.052 Uiso 0.517(9) 1 calc R U P A 1
C2B C 0.5949(4) 0.6621(4) 0.3465(2) 0.0272(10) Uani 0.483(9) 1 d . U P A 2
H2BA H 0.718843 0.619186 0.364344 0.033 Uiso 0.483(9) 1 calc R U P A 2
H2BB H 0.616120 0.702412 0.289526 0.033 Uiso 0.483(9) 1 calc R U P A 2
C3B C 0.4158(16) 0.5712(10) 0.3439(5) 0.0331(13) Uani 0.483(9) 1 d . U P A 2
H3BA H 0.414824 0.525520 0.288229 0.040 Uiso 0.483(9) 1 calc R U P A 2
H3BB H 0.427529 0.509837 0.391514 0.040 Uiso 0.483(9) 1 calc R U P A 2
C4 C 0.1712(2) 0.750000 0.49371(10) 0.0166(3) Uani 1 2 d S T P . .
C5 C 0.12317(17) 0.63939(11) 0.53634(8) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.153138 0.562445 0.508965 0.028 Uiso 1 1 calc R U . . .
C6 C 0.03276(19) 0.63792(12) 0.61769(8) 0.0282(3) Uani 1 1 d . . . . .
H6 H 0.000525 0.561685 0.645532 0.034 Uiso 1 1 calc R U . . .
C7 C -0.0081(3) 0.750000 0.65622(11) 0.0267(4) Uani 1 2 d S T P . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
C3B O1 B1 111.2(5) . . ?
C3A O1 B1 113.7(4) . . ?
C2B N1 C2B 82.7(4) 7_575 . ?
C2B N1 C1 121.99(19) 7_575 . ?
C2B N1 C1 122.00(19) . . ?
C1 N1 C2A 100.6(2) . 7_575 ?
C1 N1 C2A 100.6(2) . . ?
C2A N1 C2A 136.5(4) 7_575 . ?
C2B N1 B1 103.77(15) 7_575 . ?
C2B N1 B1 103.77(15) . . ?
C1 N1 B1 116.64(14) . . ?
C2A N1 B1 101.87(14) 7_575 . ?
C2A N1 B1 101.87(14) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5(6) . 7_575 ?
H1A C1 H1A 124.5 . 7_575 ?
H1B C1 H1A 92.8 . 7_575 ?
H1C C1 H1A 18.5 . 7_575 ?
N1 C1 H1B 109.5(3) . 7_575 ?
H1A C1 H1B 92.8 . 7_575 ?
H1B C1 H1B 18.5 . 7_575 ?
H1C C1 H1B 124.5 . 7_575 ?
H1A C1 H1B 109.5 7_575 7_575 ?
N1 C1 H1C 109.5(9) . 7_575 ?
H1A C1 H1C 18.5 . 7_575 ?
H1B C1 H1C 124.5 . 7_575 ?
H1C C1 H1C 92.8 . 7_575 ?
H1A C1 H1C 109.5 7_575 7_575 ?
H1B C1 H1C 109.5 7_575 7_575 ?
O1 B1 O1 115.03(14) . 7_575 ?
O1 B1 C4 113.00(9) . . ?
O1 B1 C4 113.00(9) 7_575 . ?
O1 B1 N1 101.28(9) . . ?
O1 B1 N1 101.28(9) 7_575 . ?
C4 B1 N1 111.98(12) . . ?
C3A C2A N1 104.5(5) . . ?
C3A C2A H2AA 110.8 . . ?
N1 C2A H2AA 110.8 . . ?
C3A C2A H2AB 110.8 . . ?
N1 C2A H2AB 110.8 . . ?
H2AA C2A H2AB 108.9 . . ?
O1 C3A C2A 106.6(6) . . ?
O1 C3A H3AA 110.4 . . ?
C2A C3A H3AA 110.4 . . ?
O1 C3A H3AB 110.4 . . ?
C2A C3A H3AB 110.4 . . ?
H3AA C3A H3AB 108.6 . . ?
N1 C2B C3B 101.7(4) . . ?
N1 C2B C2B 48.7(2) . 7_575 ?
N1 C2B H2BA 111.4 . . ?
C3B C2B H2BA 111.4 . . ?
C2B C2B H2BA 117.7 7_575 . ?
N1 C2B H2BB 111.4 . . ?
C3B C2B H2BB 111.4 . . ?
C2B C2B H2BB 64.0 7_575 . ?
H2BA C2B H2BB 109.3 . . ?
O1 C3B C2B 109.1(7) . . ?
O1 C3B H3BA 109.9 . . ?
C2B C3B H3BA 109.9 . . ?
O1 C3B H3BB 109.9 . . ?
C2B C3B H3BB 109.9 . . ?
H3BA C3B H3BB 108.3 . . ?
C5 C4 C5 116.71(14) . 7_575 ?
C5 C4 B1 121.64(7) . . ?
C5 C4 B1 121.64(7) 7_575 . ?
C6 C5 C4 122.29(11) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C5 117.88(12) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
F1 C7 C6 118.53(8) . 7_575 ?
F1 C7 C6 118.53(8) . . ?
C6 C7 C6 122.93(16) 7_575 . ?
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
F1 C7 1.3617(19) . ?
O1 C3B 1.342(11) . ?
O1 C3A 1.441(11) . ?
O1 B1 1.4488(13) . ?
N1 C2B 1.431(3) 7_575 ?
N1 C2B 1.431(3) . ?
N1 C1 1.449(2) . ?
N1 C2A 1.566(3) 7_575 ?
N1 C2A 1.566(3) . ?
N1 B1 1.699(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1A 0.98(3) 7_575 ?
C1 H1B 0.980(16) 7_575 ?
C1 H1C 0.98(4) 7_575 ?
B1 C4 1.603(2) . ?
C2A C3A 1.464(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C2B C3B 1.548(12) . ?
C2B C2B 1.890(10) 7_575 ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4 C5 1.3962(14) . ?
C4 C5 1.3962(14) 7_575 ?
C5 C6 1.3941(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.3709(16) . ?
C6 H6 0.9500 . ?
