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#$Date: 2024-05-05 04:06:02 +0300 (Sun, 05 May 2024) $
#$Revision: 291537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132827.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_7132827
loop_
_publ_author_name
'Samanta, Arup'
'Behera, Prativa'
'Chaubey, Amit'
'Mondal, Avijit'
'Pal, Debjyoti'
'Mohar, Kailash'
'Roy, Lisa'
'Srimani, Dipankar'
_publ_section_title
;
 Experimental and theoretical insights for designing Zn²⁺
 complexes to trigger chemo-selective hetero-coupling of alcohols.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4056
_journal_page_last               4059
_journal_paper_doi               10.1039/d4cc00864b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C15 H19 Br2 N3 O S Zn'
_chemical_formula_weight         514.58
_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   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                105.076(7)
_cell_angle_beta                 92.008(7)
_cell_angle_gamma                109.849(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5172(17)
_cell_length_b                   10.647(2)
_cell_length_c                   13.487(3)
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.91
_cell_volume                     971.3(4)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24180
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.125
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       Block
_exptl_crystal_F_000             508
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0432
_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)+(0.1000P)²+0.6981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2872
_reflns_number_total             3412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00864b2.cif
_cod_data_source_block           ASDSZN_DS_0m_a
_cod_depositor_comments
'Adding full bibliography for 7132825--7132828.cif.'
_cod_database_code               7132827
_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.
;
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
Zn01 Zn 0.54657(8) 0.19704(5) 0.33235(4) 0.0358(2) Uani 1 1 d . . . . .
Br1 Br 0.69795(9) 0.03395(6) 0.32435(4) 0.0544(2) Uani 1 1 d . . . . .
Br2 Br 0.24711(8) 0.12462(6) 0.23995(5) 0.0575(2) Uani 1 1 d . . . . .
S1 S 0.7573(2) 0.60856(13) 0.11263(9) 0.0449(3) Uani 1 1 d . . . . .
N1 N 0.7351(5) 0.3941(4) 0.3256(3) 0.0313(8) Uani 1 1 d . . . . .
N3 N 0.5839(6) 0.3123(4) 0.4837(3) 0.0369(9) Uani 1 1 d . . . . .
N2 N 0.7886(7) 0.4841(4) 0.4255(3) 0.0409(11) Uani 1 1 d . . . . .
C7 C 0.7600(6) 0.3677(5) 0.1437(3) 0.0318(10) Uani 1 1 d . . . . .
C6 C 0.7957(7) 0.4462(5) 0.2528(3) 0.0362(11) Uani 1 1 d . . . . .
H6 H 0.867686 0.541153 0.270602 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7050(7) 0.4428(5) 0.5054(3) 0.0328(10) Uani 1 1 d . . . . .
C12 C 0.7503(6) 0.4357(5) 0.0689(3) 0.0324(10) Uani 1 1 d . . . . .
O1 O 0.0133(8) 0.7680(5) 0.4562(4) 0.0886(17) Uani 1 1 d . . . . .
C13 C 0.7813(7) 0.6722(5) 0.0017(4) 0.0398(11) Uani 1 1 d . . . . .
H13A H 0.888410 0.658119 -0.031164 0.048 Uiso 1 1 calc R U . . .
H13B H 0.666547 0.622493 -0.048170 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7223(7) 0.3617(5) -0.0366(4) 0.0412(12) Uani 1 1 d . . . . .
H11 H 0.714030 0.405466 -0.086994 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7434(7) 0.2280(5) 0.1116(4) 0.0412(12) Uani 1 1 d . . . . .
H8 H 0.752478 0.183027 0.161132 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7504(8) 0.5349(6) 0.6039(4) 0.0474(13) Uani 1 1 d . . . . .
H4 H 0.835610 0.626173 0.617148 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7070(7) 0.2237(5) -0.0651(4) 0.0443(12) Uani 1 1 d . . . . .
H10 H 0.691887 0.175997 -0.135079 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7138(7) 0.1554(5) 0.0079(4) 0.0437(12) Uani 1 1 d . . . . .
H9 H 0.698624 0.061498 -0.012483 0.052 Uiso 1 1 calc R U . . .
C1 C 0.5029(8) 0.2669(6) 0.5621(4) 0.0493(13) Uani 1 1 d . . . . .
H1A H 0.418338 0.175276 0.547706 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6641(9) 0.4860(6) 0.6820(4) 0.0557(15) Uani 1 1 d . . . . .
H3 H 0.689839 0.545357 0.749173 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8131(9) 0.8252(6) 0.0373(5) 0.0557(15) Uani 1 1 d . . . . .
H14A H 0.703171 0.837718 0.065976 0.084 Uiso 1 1 calc R U . . .
H14B H 0.833374 0.862697 -0.020617 0.084 Uiso 1 1 calc R U . . .
H14C H 0.923250 0.872792 0.089151 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5417(10) 0.3517(7) 0.6617(4) 0.0600(16) Uani 1 1 d . . . . .
H2 H 0.485420 0.318311 0.714530 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0688(12) 0.8497(7) 0.3895(6) 0.086(2) Uani 1 1 d . . . . .
H15A H -0.019363 0.808479 0.326593 0.129 Uiso 1 1 calc R U . . .
H15B H 0.194462 0.855430 0.373936 0.129 Uiso 1 1 calc R U . . .
H15C H 0.069722 0.941589 0.421934 0.129 Uiso 1 1 calc R U . . .
H2N H 0.854(6) 0.559(5) 0.431(3) 0.016(11) Uiso 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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N3 Zn01 N1 79.23(14) . . ?
N3 Zn01 Br2 116.82(12) . . ?
N1 Zn01 Br2 114.10(11) . . ?
N3 Zn01 Br1 107.67(12) . . ?
N1 Zn01 Br1 113.12(11) . . ?
Br2 Zn01 Br1 119.19(3) . . ?
C12 S1 C13 105.9(2) . . ?
C6 N1 N2 116.5(4) . . ?
C6 N1 Zn01 134.8(3) . . ?
N2 N1 Zn01 108.4(3) . . ?
C5 N3 C1 118.4(4) . . ?
C5 N3 Zn01 115.1(3) . . ?
C1 N3 Zn01 126.5(3) . . ?
C5 N2 N1 119.9(4) . . ?
C5 N2 H2N 123(3) . . ?
N1 N2 H2N 117(3) . . ?
C12 C7 C8 119.2(4) . . ?
C12 C7 C6 119.0(4) . . ?
C8 C7 C6 121.8(4) . . ?
N1 C6 C7 124.5(4) . . ?
N1 C6 H6 117.7 . . ?
C7 C6 H6 117.7 . . ?
N3 C5 N2 117.0(4) . . ?
N3 C5 C4 123.0(4) . . ?
N2 C5 C4 120.0(5) . . ?
C7 C12 C11 119.3(4) . . ?
C7 C12 S1 117.6(3) . . ?
C11 C12 S1 123.0(4) . . ?
C14 C13 S1 108.1(4) . . ?
C14 C13 H13A 110.1 . . ?
S1 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
S1 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C3 C4 C5 117.2(5) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C9 C10 C11 121.3(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N3 C1 C2 121.9(5) . . ?
N3 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Zn01 N3 2.043(4) . ?
Zn01 N1 2.123(4) . ?
Zn01 Br2 2.3108(9) . ?
Zn01 Br1 2.3610(9) . ?
S1 C12 1.762(5) . ?
S1 C13 1.787(5) . ?
N1 C6 1.274(6) . ?
N1 N2 1.388(5) . ?
N3 C5 1.325(6) . ?
N3 C1 1.354(6) . ?
N2 C5 1.362(6) . ?
N2 H2N 0.77(5) . ?
C7 C12 1.399(6) . ?
C7 C8 1.397(7) . ?
C7 C6 1.455(6) . ?
C6 H6 0.9300 . ?
C5 C4 1.381(7) . ?
C12 C11 1.404(6) . ?
O1 C15 1.387(8) . ?
C13 C14 1.503(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 C10 1.382(7) . ?
C11 H11 0.9300 . ?
C8 C9 1.380(7) . ?
C8 H8 0.9300 . ?
C4 C3 1.380(8) . ?
C4 H4 0.9300 . ?
C10 C9 1.377(7) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C1 C2 1.367(8) . ?
C1 H1A 0.9300 . ?
C3 C2 1.360(9) . ?
C3 H3 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C2 H2 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
