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#$Date: 2019-11-17 10:42:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045297.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_7045297
loop_
_publ_author_name
'Ben Kiran, Ahmad'
'Mocanu, Teodora'
'Pöllnitz, Alpár'
'Shova, Sergiu'
'Andruh, Marius'
'Silvestru, Cristian'
_publ_section_title
;
 Triphenylbismuth(v) di[(iso)nicotinates] - transmetallation agents or
 divergent organometalloligands? First organobismuth(v)-based silver(i)
 coordination polymers.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2531
_journal_page_last               2542
_journal_paper_doi               10.1039/c7dt04516f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C9 H13 N O2 Sn'
_chemical_formula_sum            'C9 H13 N O2 Sn'
_chemical_formula_weight         285.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-11-14 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.647(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.937(10)
_cell_length_b                   7.100(3)
_cell_length_c                   15.414(6)
_cell_measurement_reflns_used    5047
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.65
_cell_volume                     2245.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K. & Berndt,
 M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
; Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004).
 J. Appl. Cryst. 37, 335-338.
;
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11208
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.985
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS - V2.03 (Bruker 2001)was used for 
absorption  correction. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00343(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0266
_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)+(0.0280P)²+2.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2122
_reflns_number_total             2282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04516f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7045295--7045303.cif.'
_cod_original_cell_volume        2245.2(16)
_cod_database_code               7045297
_shelx_shelxl_version_number     2016/4
_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   0.490
_shelx_estimated_absorpt_t_max   0.626
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
C7 C 0.19614(19) -0.3073(6) 0.2482(3) 0.0649(10) Uani 1 1 d . .
H7A H 0.241790 -0.278600 0.293753 0.097 Uiso 1 1 calc R U
H7B H 0.187597 -0.423491 0.270125 0.097 Uiso 1 1 calc R U
H7C H 0.183667 -0.319326 0.176990 0.097 Uiso 1 1 calc R U
C9 C 0.2012(2) 0.0969(5) 0.3848(3) 0.0625(10) Uani 1 1 d . .
H9C H 0.174467 0.193704 0.385389 0.094 Uiso 1 1 calc R U
H9A H 0.222503 0.027677 0.449770 0.094 Uiso 1 1 calc R U
H9B H 0.233301 0.153330 0.377318 0.094 Uiso 1 1 calc R U
C8 C 0.03894(19) -0.1015(6) 0.1667(3) 0.0717(12) Uani 1 1 d . .
H8C H 0.022377 0.008769 0.179957 0.108 Uiso 1 1 calc R U
H8B H 0.021896 -0.107539 0.093068 0.108 Uiso 1 1 calc R U
H8A H 0.025826 -0.211704 0.186203 0.108 Uiso 1 1 calc R U
C2 C 0.10944(15) 0.3202(5) 0.0169(2) 0.0442(7) Uani 1 1 d . .
C6 C 0.08085(19) 0.4931(5) -0.0215(3) 0.0573(9) Uani 1 1 d . .
H6 H 0.063798 0.559098 0.009770 0.069 Uiso 1 1 calc R U
C5 C 0.0777(2) 0.5679(5) -0.1068(3) 0.0647(10) Uani 1 1 d . .
H5 H 0.058780 0.685153 -0.133516 0.078 Uiso 1 1 calc R U
C4 C 0.1029(2) 0.4668(5) -0.1517(3) 0.0592(9) Uani 1 1 d . .
H4 H 0.101055 0.518910 -0.208758 0.071 Uiso 1 1 calc R U
C3 C 0.13376(15) 0.2275(5) -0.0332(2) 0.0448(7) Uani 1 1 d . .
H3 H 0.153691 0.111052 -0.007079 0.054 Uiso 1 1 calc R U
C1 C 0.11215(17) 0.2294(5) 0.1078(3) 0.0506(8) Uani 1 1 d . .
N1 N 0.12995(14) 0.2971(4) -0.1172(2) 0.0487(7) Uani 1 1 d . .
O1 O 0.14187(12) 0.0692(3) 0.13693(19) 0.0536(6) Uani 1 1 d . .
O2 O 0.08585(15) 0.3073(4) 0.1449(2) 0.0715(8) Uani 1 1 d . .
SN1 Sn 0.14194(2) -0.08837(3) 0.25664(2) 0.04093(11) Uani 1 1 d . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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_3
C6 C2 C3 117.9(3) .
C6 C2 C1 121.4(3) .
C3 C2 C1 120.7(3) .
C2 C6 C5 119.3(3) .
C4 C5 C6 119.1(3) .
N1 C4 C5 122.9(3) .
N1 C3 C2 123.3(3) .
O2 C1 O1 126.2(3) .
O2 C1 C2 119.3(3) .
O1 C1 C2 114.5(3) .
C4 N1 C3 117.5(3) .
C4 N1 SN1 117.7(2) 6
C3 N1 SN1 122.6(2) 6
C1 O1 SN1 118.4(2) .
C7 SN1 C8 120.53(17) .
C7 SN1 C9 112.51(16) .
C8 SN1 C9 125.50(17) .
C7 SN1 O1 91.06(13) .
C8 SN1 O1 92.97(13) .
C9 SN1 O1 97.86(13) .
C7 SN1 N1 88.62(13) 6_556
C8 SN1 N1 81.48(12) 6_556
C9 SN1 N1 88.41(13) 6_556
O1 SN1 N1 173.34(9) 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C7 SN1 2.112(4) .
C9 SN1 2.121(3) .
C8 SN1 2.116(4) .
C2 C6 1.373(5) .
C2 C3 1.390(4) .
C2 C1 1.508(4) .
C6 C5 1.378(5) .
C5 C4 1.373(5) .
C4 N1 1.335(5) .
C3 N1 1.338(4) .
C1 O2 1.221(4) .
C1 O1 1.291(4) .
N1 SN1 2.593(3) 6
O1 SN1 2.157(2) .
SN1 N1 2.594(3) 6_556
