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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/7/13/28/7132828.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_7132828
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 H17 Br2 N3 O S Zn'
_chemical_formula_weight         512.57
_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   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                90
_cell_angle_beta                 98.398(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3412(13)
_cell_length_b                   19.033(3)
_cell_length_c                   13.475(2)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.63
_cell_volume                     1862.6(5)
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0226
_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       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47795
_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         1.865
_exptl_absorpt_coefficient_mu    5.727
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0414
_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)+(0.0377P)²+7.7850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2565
_reflns_number_total             3283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00864b2.cif
_cod_data_source_block           AS-DS-Zn-OMe_a
_cod_depositor_comments
'Adding full bibliography for 7132825--7132828.cif.'
_cod_original_cell_volume        1862.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132828
_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+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
Br1 Br -0.00902(8) 0.61202(4) 0.55589(5) 0.0548(2) Uani 1 1 d . . . . .
Zn1 Zn 0.21529(8) 0.56879(3) 0.68319(5) 0.0424(2) Uani 1 1 d . . . . .
Br2 Br 0.11281(11) 0.54436(4) 0.83499(5) 0.0638(2) Uani 1 1 d . . . . .
S1 S 0.5093(3) 0.81019(9) 0.51363(16) 0.0697(5) Uani 1 1 d . . . . .
N1 N 0.4594(6) 0.6247(2) 0.6679(4) 0.0400(11) Uani 1 1 d . . . . .
N3 N 0.3815(6) 0.4883(2) 0.6563(3) 0.0381(10) Uani 1 1 d . . . . .
O1 O -0.0298(7) 0.7903(2) 0.7987(4) 0.0676(13) Uani 1 1 d . . . . .
N2 N 0.5959(6) 0.5771(2) 0.6552(4) 0.0476(12) Uani 1 1 d D . . . .
C5 C 0.5505(7) 0.5078(3) 0.6414(4) 0.0392(12) Uani 1 1 d . . . . .
C6 C 0.4941(8) 0.6901(3) 0.6565(5) 0.0445(14) Uani 1 1 d . . . . .
H6 H 0.609911 0.702847 0.642424 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2309(8) 0.7388(3) 0.7318(4) 0.0436(13) Uani 1 1 d . . . . .
H8 H 0.233847 0.699904 0.773781 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3596(8) 0.7450(3) 0.6648(5) 0.0443(13) Uani 1 1 d . . . . .
C4 C 0.6771(8) 0.4595(3) 0.6144(5) 0.0472(14) Uani 1 1 d . . . . .
H4 H 0.792969 0.474103 0.602762 0.057 Uiso 1 1 calc R U . . .
C1 C 0.3392(8) 0.4194(3) 0.6496(5) 0.0466(14) Uani 1 1 d . . . . .
H1 H 0.223627 0.405452 0.662668 0.056 Uiso 1 1 calc R U . . .
C9 C 0.0995(8) 0.7906(3) 0.7354(5) 0.0505(15) Uani 1 1 d . . . . .
C12 C 0.3570(9) 0.8040(3) 0.6032(5) 0.0522(15) Uani 1 1 d . . . . .
C3 C 0.6280(9) 0.3903(3) 0.6054(5) 0.0515(15) Uani 1 1 d . . . . .
H3 H 0.709695 0.357374 0.586230 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4557(9) 0.3695(3) 0.6249(5) 0.0536(16) Uani 1 1 d . . . . .
H2 H 0.421228 0.322409 0.621012 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0950(10) 0.8484(3) 0.6721(5) 0.0596(17) Uani 1 1 d . . . . .
H10 H 0.005663 0.882886 0.673795 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2212(10) 0.8549(4) 0.6075(5) 0.0597(17) Uani 1 1 d . . . . .
H11 H 0.216626 0.893896 0.565593 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5683(12) 0.9009(4) 0.5181(7) 0.079(2) Uani 1 1 d . . . . .
H13A H 0.457707 0.929000 0.501769 0.094 Uiso 1 1 calc R U . . .
H13B H 0.625226 0.913238 0.585387 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6979(12) 0.9166(4) 0.4457(7) 0.081(2) Uani 1 1 d . . . . .
H14A H 0.815130 0.895372 0.468691 0.121 Uiso 1 1 calc R U . . .
H14B H 0.712628 0.966485 0.440681 0.121 Uiso 1 1 calc R U . . .
H14C H 0.649411 0.897873 0.381040 0.121 Uiso 1 1 calc R U . . .
C15 C -0.0316(12) 0.7327(4) 0.8651(7) 0.090(3) Uani 1 1 d . . . . .
H15A H -0.046413 0.689850 0.827293 0.135 Uiso 1 1 calc R U . . .
H15B H -0.131976 0.737997 0.902848 0.135 Uiso 1 1 calc R U . . .
H15C H 0.082423 0.731373 0.910164 0.135 Uiso 1 1 calc R U . . .
H2NA H 0.704(6) 0.594(4) 0.639(5) 0.07(2) Uiso 1 1 d 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'
O O 0.0106 0.0060 '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'
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 Zn1 N1 79.77(17) . . ?
N3 Zn1 Br2 106.65(13) . . ?
N1 Zn1 Br2 124.89(13) . . ?
N3 Zn1 Br1 120.79(13) . . ?
N1 Zn1 Br1 105.43(13) . . ?
Br2 Zn1 Br1 115.48(4) . . ?
C12 S1 C13 102.6(3) . . ?
C6 N1 N2 117.5(5) . . ?
C6 N1 Zn1 133.1(4) . . ?
N2 N1 Zn1 108.8(3) . . ?
C5 N3 C1 118.0(5) . . ?
C5 N3 Zn1 114.4(3) . . ?
C1 N3 Zn1 127.5(4) . . ?
C9 O1 C15 118.0(5) . . ?
C5 N2 N1 118.9(4) . . ?
N3 C5 N2 117.4(5) . . ?
N3 C5 C4 121.7(5) . . ?
N2 C5 C4 120.9(5) . . ?
N1 C6 C7 122.6(5) . . ?
C9 C8 C7 120.0(5) . . ?
C12 C7 C8 119.9(5) . . ?
C12 C7 C6 118.9(5) . . ?
C8 C7 C6 121.2(5) . . ?
C3 C4 C5 118.8(5) . . ?
N3 C1 C2 123.5(6) . . ?
O1 C9 C8 124.7(6) . . ?
O1 C9 C10 115.5(5) . . ?
C8 C9 C10 119.8(6) . . ?
C7 C12 C11 118.7(6) . . ?
C7 C12 S1 120.4(5) . . ?
C11 C12 S1 120.6(5) . . ?
C4 C3 C2 119.7(6) . . ?
C1 C2 C3 118.2(6) . . ?
C11 C10 C9 120.3(6) . . ?
C10 C11 C12 121.2(6) . . ?
C14 C13 S1 110.3(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
Br1 Zn1 2.3465(10) . ?
Zn1 N3 2.025(4) . ?
Zn1 N1 2.120(4) . ?
Zn1 Br2 2.3273(10) . ?
S1 C12 1.765(6) . ?
S1 C13 1.779(7) . ?
N1 C6 1.284(7) . ?
N1 N2 1.381(6) . ?
N3 C5 1.338(7) . ?
N3 C1 1.347(7) . ?
O1 C9 1.366(7) . ?
O1 C15 1.416(9) . ?
N2 C5 1.366(7) . ?
C5 C4 1.392(8) . ?
C6 C7 1.453(8) . ?
C8 C9 1.385(8) . ?
C8 C7 1.404(8) . ?
C7 C12 1.395(8) . ?
C4 C3 1.366(8) . ?
C1 C2 1.353(8) . ?
C9 C10 1.389(9) . ?
C12 C11 1.398(9) . ?
C3 C2 1.387(9) . ?
C10 C11 1.367(9) . ?
C13 C14 1.488(10) . ?
