#------------------------------------------------------------------------------
#$Date: 2024-10-09 00:54:32 +0200 (Wed 09 de Oct de 2024) $
#$Revision: 295368 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717195.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_7717195
loop_
_publ_author_name
'Chlebík, Richard'
'Fekete, Csilla'
'Jambor, Roman'
'R°užička, Aleš'
'Benkő, Zoltán'
'Dostál, Libor'
_publ_section_title
;
 Antimony centre in three different roles: Donor strength or acceptor
 ability determine the bonding pattern?
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT02787F
_journal_year                    2024
_chemical_formula_moiety         'C11 H16 Cl2 N3 Sb'
_chemical_formula_sum            'C11 H16 Cl2 N3 Sb'
_chemical_formula_weight         382.92
_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_method           'APEX3 v2016.5-0'
_audit_update_record
;
2024-10-08 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.6870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0916(3)
_cell_length_b                   18.6573(8)
_cell_length_c                   10.0007(4)
_cell_measurement_reflns_used    35006
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1453.55(10)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34514
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.615
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0299(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0102P)²+0.9113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3208
_reflns_number_total             3251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02787f2.cif
_cod_data_source_block           ArSbCl2
_cod_original_cell_volume        1453.54(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717195
_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   0.349
_shelx_estimated_absorpt_t_max   0.787
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.674
;
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
Sb1 Sb 0.23562(2) 0.45116(2) 0.54125(2) 0.02260(5) Uani 1 1 d . . . . .
Cl1 Cl 0.02881(5) 0.47826(2) 0.30624(4) 0.03088(9) Uani 1 1 d . . . . .
N1 N 0.32252(14) 0.37227(6) 0.74253(13) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.07662(17) 0.36380(7) 0.56308(14) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.58648(16) 0.38680(7) 0.89818(14) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.16792(17) 0.33393(7) 0.68942(15) 0.0204(3) Uani 1 1 d . . . . .
Cl2 Cl 0.41324(5) 0.38259(3) 0.43046(4) 0.03926(10) Uani 1 1 d . . . . .
N3 N 0.35542(16) 0.35739(7) 0.98395(13) 0.0253(2) Uani 1 1 d . . . . .
C3 C 0.1078(2) 0.27195(8) 0.73911(16) 0.0260(3) Uani 1 1 d . . . . .
H3 H 0.170514 0.249989 0.823238 0.031 Uiso 1 1 calc R U . . .
C4 C -0.0475(2) 0.24350(9) 0.66081(18) 0.0317(3) Uani 1 1 d . . . . .
H4 H -0.090785 0.201392 0.692788 0.038 Uiso 1 1 calc R U . . .
C5 C -0.1408(2) 0.27468(9) 0.53787(17) 0.0313(3) Uani 1 1 d . . . . .
H5 H -0.247184 0.254329 0.487814 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6699(2) 0.38341(12) 0.7859(2) 0.0444(5) Uani 1 1 d . . . . .
H8A H 0.610623 0.348258 0.716611 0.067 Uiso 1 1 calc R U . . .
H8B H 0.790005 0.369033 0.823526 0.067 Uiso 1 1 calc R U . . .
H8C H 0.665042 0.430645 0.742154 0.067 Uiso 1 1 calc R U . . .
C7 C 0.41628(17) 0.37158(7) 0.87262(15) 0.0221(3) Uani 1 1 d . . . . .
C6 C -0.07911(18) 0.33583(8) 0.48736(16) 0.0256(3) Uani 1 1 d . . . . .
H6 H -0.142166 0.357725 0.403261 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6775(2) 0.42806(10) 1.0192(2) 0.0423(4) Uani 1 1 d . . . . .
H9A H 0.711846 0.474410 0.989166 0.063 Uiso 1 1 calc R U . . .
H9B H 0.779886 0.401655 1.070197 0.063 Uiso 1 1 calc R U . . .
H9C H 0.602121 0.435900 1.079792 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4516(2) 0.31469(11) 1.10169(18) 0.0374(4) Uani 1 1 d . . . . .
H10A H 0.382734 0.273243 1.113831 0.056 Uiso 1 1 calc R U . . .
H10B H 0.477971 0.344080 1.186037 0.056 Uiso 1 1 calc R U . . .
H10C H 0.558821 0.298098 1.084218 0.056 Uiso 1 1 calc R U . . .
C11 C 0.18087(19) 0.37617(9) 0.98553(17) 0.0298(3) Uani 1 1 d . . . . .
H11A H 0.131038 0.408728 0.908243 0.045 Uiso 1 1 calc R U . . .
H11B H 0.183295 0.399817 1.073538 0.045 Uiso 1 1 calc R U . . .
H11C H 0.111069 0.332575 0.975853 0.045 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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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
C1 Sb1 Cl2 95.35(4) . . ?
C1 Sb1 N1 59.97(5) . . ?
Cl2 Sb1 N1 89.10(3) . . ?
C1 Sb1 Cl1 88.97(4) . . ?
Cl2 Sb1 Cl1 90.338(15) . . ?
N1 Sb1 Cl1 148.72(3) . . ?
C7 N1 C2 125.51(12) . . ?
C7 N1 Sb1 141.43(10) . . ?
C2 N1 Sb1 88.10(8) . . ?
C6 C1 C2 121.68(13) . . ?
C6 C1 Sb1 136.05(11) . . ?
C2 C1 Sb1 102.26(9) . . ?
C7 N2 C9 121.70(14) . . ?
C7 N2 C8 120.09(14) . . ?
C9 N2 C8 115.31(14) . . ?
C1 C2 C3 120.17(13) . . ?
C1 C2 N1 109.64(12) . . ?
C3 C2 N1 130.01(13) . . ?
C7 N3 C11 121.87(12) . . ?
C7 N3 C10 122.30(12) . . ?
C11 N3 C10 115.40(13) . . ?
C4 C3 C2 117.60(14) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C3 122.08(14) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.19(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 N3 124.85(13) . . ?
N1 C7 N2 117.83(13) . . ?
N3 C7 N2 117.32(13) . . ?
C1 C6 C5 118.20(14) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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
Sb1 C1 2.1239(13) . ?
Sb1 Cl2 2.4064(4) . ?
Sb1 N1 2.4387(12) . ?
Sb1 Cl1 2.5402(4) . ?
N1 C7 1.3171(19) . ?
N1 C2 1.4140(17) . ?
C1 C6 1.3848(19) . ?
C1 C2 1.396(2) . ?
N2 C7 1.3610(18) . ?
N2 C9 1.455(2) . ?
N2 C8 1.460(2) . ?
C2 C3 1.3970(19) . ?
N3 C7 1.3597(19) . ?
N3 C11 1.4594(19) . ?
N3 C10 1.460(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
