#------------------------------------------------------------------------------
#$Date: 2024-09-29 02:59:32 +0200 (Sun 29 de Sep de 2024) $
#$Revision: 294939 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/94/7249407.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_7249407
loop_
_publ_author_name
'Gishan, Md'
'Middya, Puspendu'
'Drew, Michael G. B.'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Synthesis, structural characterization, and theoretical analysis of novel
 zinc(ii) schiff base complexes with halogen and hydrogen bonding
 interactions
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              30896
_journal_page_last               30911
_journal_paper_doi               10.1039/D4RA06217E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C26 H34 N2 O8 Zn'
_chemical_formula_weight         567.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-05 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.494(2)
_cell_length_b                   13.8469(13)
_cell_length_c                   9.6418(13)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.152
_cell_measurement_theta_min      2.743
_cell_volume                     2869.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24328
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.152
_diffrn_reflns_theta_max         25.152
_diffrn_reflns_theta_min         2.743
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0500
_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)+(0.0904P)²+3.3038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2091
_reflns_number_total             2572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra06217e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        2869.6(6)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7249407
_shelx_shelxl_version_number     2018/3
_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'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
Zn1 Zn 0.500000 0.500000 0.6084(2) 0.0649(4) Uani 1 2 d S T P . .
N1 N 0.4962(3) 0.3706(5) 0.5120(6) 0.0647(15) Uani 1 1 d . . . . .
O1 O 0.5739(3) 0.4717(4) 0.7110(6) 0.0787(14) Uani 1 1 d . . . . .
C3 C 0.6685(5) 0.3925(9) 0.7688(11) 0.097(3) Uani 1 1 d . . . . .
C4 C 0.7103(5) 0.3217(11) 0.7491(13) 0.112(4) Uani 1 1 d . . . . .
H4 H 0.746268 0.320246 0.802603 0.134 Uiso 1 1 calc R U . . .
C5 C 0.7009(4) 0.2545(9) 0.6550(17) 0.124(5) Uani 1 1 d . . . . .
H5 H 0.731079 0.207258 0.641324 0.149 Uiso 1 1 calc R U . . .
C6 C 0.6457(4) 0.2522(7) 0.5735(10) 0.093(3) Uani 1 1 d . . . . .
H6 H 0.639310 0.203450 0.508730 0.111 Uiso 1 1 calc R U . . .
C7 C 0.6002(3) 0.3263(5) 0.5930(10) 0.0707(19) Uani 1 1 d . . . . .
C8 C 0.6115(4) 0.4001(6) 0.6894(7) 0.0699(19) Uani 1 1 d . . . . .
C9 C 0.5435(3) 0.3129(5) 0.5157(7) 0.0633(17) Uani 1 1 d . . . . .
H9 H 0.540666 0.256925 0.462825 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4393(4) 0.3355(6) 0.4414(8) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.449884 0.279705 0.383622 0.095 Uiso 1 1 calc R U . . .
C11 C 0.3918(4) 0.3051(8) 0.5494(9) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.384662 0.359302 0.611055 0.107 Uiso 1 1 calc R U . . .
H11B H 0.352870 0.291705 0.502284 0.107 Uiso 1 1 calc R U . . .
C12 C 0.4083(5) 0.2189(9) 0.6359(14) 0.124(4) Uani 1 1 d . . . . .
H12A H 0.375289 0.205986 0.700384 0.186 Uiso 1 1 calc R U . . .
H12B H 0.414155 0.163781 0.576871 0.186 Uiso 1 1 calc R U . . .
H12C H 0.446043 0.231580 0.685969 0.186 Uiso 1 1 calc R U . . .
C13 C 0.4141(5) 0.4152(10) 0.3500(10) 0.114(4) Uani 1 1 d . . . . .
H13A H 0.374306 0.394824 0.312659 0.137 Uiso 1 1 calc R U . . .
H13B H 0.406812 0.471916 0.406751 0.137 Uiso 1 1 calc R U . . .
O1W O 0.4499(5) 0.4371(6) -0.0373(8) 0.141(4) Uani 1 1 d . . . . .
O2A O 0.6728(4) 0.4644(7) 0.8641(10) 0.128(3) Uani 0.47(3) 1 d D . P A 1
C1A C 0.7655(14) 0.520(3) 0.934(4) 0.139(13) Uani 0.47(3) 1 d D U P A 1
H1A1 H 0.794323 0.533955 1.006960 0.209 Uiso 0.47(3) 1 calc R U P A 1
H1A2 H 0.783673 0.473055 0.871968 0.209 Uiso 0.47(3) 1 calc R U P A 1
H1A3 H 0.756154 0.577599 0.883399 0.209 Uiso 0.47(3) 1 calc R U P A 1
C2A C 0.7064(13) 0.479(3) 0.995(2) 0.107(9) Uani 0.47(3) 1 d D U P A 1
H2A1 H 0.713484 0.418643 1.043773 0.129 Uiso 0.47(3) 1 calc R U P A 1
H2A2 H 0.685611 0.524528 1.055350 0.129 Uiso 0.47(3) 1 calc R U P A 1
O2B O 0.6728(4) 0.4644(7) 0.8641(10) 0.128(3) Uani 0.53(3) 1 d D . P A 2
C1B C 0.7359(15) 0.534(2) 1.032(3) 0.123(11) Uani 0.53(3) 1 d D U P A 2
H1B1 H 0.773457 0.533950 1.086419 0.184 Uiso 0.53(3) 1 calc R U P A 2
H1B2 H 0.734204 0.592648 0.978378 0.184 Uiso 0.53(3) 1 calc R U P A 2
H1B3 H 0.700598 0.531818 1.093235 0.184 Uiso 0.53(3) 1 calc R U P A 2
C2B C 0.7352(11) 0.4486(15) 0.938(3) 0.095(7) Uani 0.53(3) 1 d D U P A 2
H2B1 H 0.735767 0.388348 0.988864 0.114 Uiso 0.53(3) 1 calc R U P A 2
H2B2 H 0.769725 0.449815 0.872802 0.114 Uiso 0.53(3) 1 calc R U P A 2
O2 O 0.4517(6) 0.4398(11) 0.2439(9) 0.181(6) 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'
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
O1 Zn1 O1 117.6(4) . 2_665 ?
O1 Zn1 N1 95.2(3) . . ?
O1 Zn1 N1 112.7(2) 2_665 . ?
O1 Zn1 N1 112.7(2) . 2_665 ?
O1 Zn1 N1 95.2(3) 2_665 2_665 ?
N1 Zn1 N1 125.2(4) . 2_665 ?
C9 N1 C10 117.4(7) . . ?
C9 N1 Zn1 120.2(5) . . ?
C10 N1 Zn1 122.4(5) . . ?
C8 O1 Zn1 126.2(5) . . ?
C4 C3 O2B 125.9(10) . . ?
C4 C3 O2A 125.9(10) . . ?
C4 C3 C8 122.9(10) . . ?
O2B C3 C8 111.2(10) . . ?
O2A C3 C8 111.2(10) . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.6(11) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 118.8(10) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 119.4(8) . . ?
C8 C7 C9 125.7(7) . . ?
C6 C7 C9 114.7(8) . . ?
O1 C8 C7 123.8(7) . . ?
O1 C8 C3 119.8(8) . . ?
C7 C8 C3 116.4(9) . . ?
N1 C9 C7 126.9(7) . . ?
N1 C9 H9 116.6 . . ?
C7 C9 H9 116.6 . . ?
N1 C10 C13 108.9(7) . . ?
N1 C10 C11 109.3(6) . . ?
C13 C10 C11 111.2(8) . . ?
N1 C10 H10 109.1 . . ?
C13 C10 H10 109.1 . . ?
C11 C10 H10 109.1 . . ?
C12 C11 C10 116.4(9) . . ?
C12 C11 H11A 108.2 . . ?
C10 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C10 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C10 114.4(11) . . ?
O2 C13 H13A 108.7 . . ?
C10 C13 H13A 108.7 . . ?
O2 C13 H13B 108.7 . . ?
C10 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C3 O2A C2A 135.6(18) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O2A C2A C1A 97(2) . . ?
O2A C2A H2A1 112.3 . . ?
C1A C2A H2A1 112.3 . . ?
O2A C2A H2A2 112.3 . . ?
C1A C2A H2A2 112.3 . . ?
H2A1 C2A H2A2 109.9 . . ?
C3 O2B C2B 105.5(12) . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1B C2B O2B 100.2(16) . . ?
C1B C2B H2B1 111.7 . . ?
O2B C2B H2B1 111.7 . . ?
C1B C2B H2B2 111.7 . . ?
O2B C2B H2B2 111.7 . . ?
H2B1 C2B H2B2 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
Zn1 O1 1.911(6) . ?
Zn1 O1 1.911(6) 2_665 ?
Zn1 N1 2.020(7) . ?
Zn1 N1 2.020(7) 2_665 ?
N1 C9 1.295(9) . ?
N1 C10 1.482(10) . ?
O1 C8 1.297(10) . ?
C3 C4 1.343(16) . ?
C3 O2B 1.358(14) . ?
C3 O2A 1.358(14) . ?
C3 C8 1.449(12) . ?
C4 C5 1.316(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.424(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.429(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(11) . ?
C7 C9 1.439(11) . ?
C9 H9 0.9300 . ?
C10 C13 1.512(13) . ?
C10 C11 1.517(11) . ?
C10 H10 0.9800 . ?
C11 C12 1.500(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O2 1.347(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O2A C2A 1.47(2) . ?
C1A C2A 1.51(3) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
O2B C2B 1.532(16) . ?
C1B C2B 1.50(2) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
