#------------------------------------------------------------------------------
#$Date: 2021-12-17 00:57:10 +0200 (Fri, 17 Dec 2021) $
#$Revision: 271482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129398.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_7129398
loop_
_publ_author_name
'Dastidar, Parthasarathi'
'Biswas, Protap'
'Datta, Hemanta Kumar'
_publ_section_title
;
 Multi-NSAIDs Based Zn(II) Coordination Complex Derived
 Metallogelators/Metallogels as Plausible Multi-drug Self-delivery Systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05334E
_journal_year                    2022
_chemical_formula_moiety         'C62 H78 N4 O6 Zn'
_chemical_formula_sum            'C62 H78 N4 O6 Zn'
_chemical_formula_weight         1040.65
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-09-20
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.266(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.240(3)
_cell_length_b                   19.260(3)
_cell_length_c                   14.7633(18)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.151
_cell_measurement_theta_min      2.608
_cell_volume                     5718.8(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1391
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7070
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1414 before and 0.1062 after correction. The Ratio of minimum to maximum transmission is 0.8635. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0595
_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)+(0.0550P)²+9.6616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3066
_reflns_number_total             5247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05334e2.cif
_cod_data_source_block           diibu
_cod_original_cell_volume        5718.8(13)
_cod_database_code               7129398
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(C20B)=Sof(H20B)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16), C29(H29), C20B(H20B), C20A(H20A)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C10(H10), C4(H4), C5(H5), C13(H13), C3(H3), C14(H14),
 C24(H24), C23(H23), C27(H27), C26(H26)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C18(H18A,H18B,H18C), C21B(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.500000 0.54211(4) 0.750000 0.0378(2) Uani 1 2 d S T P . .
O2 O 0.58404(13) 0.58685(15) 0.7700(2) 0.0381(7) Uani 1 1 d . . . . .
O1 O 0.29347(14) 0.51605(16) 0.4131(2) 0.0455(8) Uani 1 1 d . . . . .
N2 N 0.36645(15) 0.46568(18) 0.3635(2) 0.0309(8) Uani 1 1 d . . . . .
O3 O 0.55913(15) 0.65189(16) 0.8717(2) 0.0543(9) Uani 1 1 d . . . . .
N1 N 0.47892(16) 0.47557(17) 0.6315(2) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.41702(18) 0.4496(2) 0.4580(3) 0.0285(9) Uani 1 1 d . . . . .
C1 C 0.42976(19) 0.4900(2) 0.5419(3) 0.0312(9) Uani 1 1 d . . . . .
H1 H 0.402557 0.529422 0.535488 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3503(2) 0.6390(2) 0.1148(3) 0.0365(10) Uani 1 1 d . . . . .
H11 H 0.361504 0.637491 0.059485 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3191(2) 0.5822(2) 0.1336(3) 0.0358(10) Uani 1 1 d . . . . .
H10 H 0.309416 0.542365 0.091756 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3657(2) 0.6981(2) 0.1745(3) 0.0381(10) Uani 1 1 d . . . . .
C4 C 0.5087(2) 0.3778(2) 0.5611(3) 0.0339(10) Uani 1 1 d . . . . .
H4 H 0.536927 0.338978 0.569480 0.041 Uiso 1 1 calc R . . . .
C5 C 0.5174(2) 0.4196(2) 0.6407(3) 0.0351(10) Uani 1 1 d . . . . .
H5 H 0.551731 0.408759 0.704611 0.042 Uiso 1 1 calc R . . . .
C9 C 0.30179(19) 0.5834(2) 0.2141(3) 0.0320(9) Uani 1 1 d . . . . .
C6 C 0.30906(19) 0.5007(2) 0.3459(3) 0.0339(10) Uani 1 1 d . . . . .
C13 C 0.3475(2) 0.6985(2) 0.2537(3) 0.0393(11) Uani 1 1 d . . . . .
H13 H 0.357028 0.738292 0.295561 0.047 Uiso 1 1 calc R . . . .
C3 C 0.45788(18) 0.3930(2) 0.4680(3) 0.0312(9) Uani 1 1 d . . . . .
H3 H 0.451165 0.364871 0.411593 0.037 Uiso 1 1 calc R . . . .
C7 C 0.26855(19) 0.5214(2) 0.2379(3) 0.0359(10) Uani 1 1 d . . . . .
H7 H 0.267963 0.481774 0.193833 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5925(2) 0.6412(2) 0.8248(4) 0.0407(11) Uani 1 1 d . . . . .
C14 C 0.3161(2) 0.6429(2) 0.2729(3) 0.0399(11) Uani 1 1 d . . . . .
H14 H 0.303960 0.645066 0.327178 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4000(2) 0.7599(2) 0.1561(3) 0.0483(12) Uani 1 1 d . . . . .
H15A H 0.431104 0.743605 0.128630 0.058 Uiso 1 1 calc R . . . .
H15B H 0.426769 0.782865 0.221013 0.058 Uiso 1 1 calc R . . . .
C25 C 0.8422(2) 0.6033(2) 0.9456(4) 0.0555(14) Uani 1 1 d . . . . .
C8 C 0.1972(2) 0.5384(3) 0.2189(3) 0.0509(12) Uani 1 1 d . . . . .
H8A H 0.197210 0.576984 0.262235 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.176719 0.497564 0.233706 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.171929 0.551689 0.148639 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.8015(2) 0.5958(3) 0.9951(4) 0.0590(14) Uani 1 1 d . . . . .
H24 H 0.817294 0.571459 1.056893 0.071 Uiso 1 1 calc R . . . .
C16 C 0.3526(3) 0.8140(2) 0.0837(4) 0.0551(13) Uani 1 1 d . . . . .
H16 H 0.314065 0.819986 0.100948 0.066 Uiso 1 1 calc R . . . .
C23 C 0.7381(2) 0.6239(3) 0.9545(4) 0.0626(15) Uani 1 1 d . . . . .
H23 H 0.711075 0.618231 0.989465 0.075 Uiso 1 1 calc R . . . .
C28 C 0.9126(2) 0.5749(3) 0.9924(4) 0.0599(14) Uani 1 1 d . . . . .
H28A H 0.912202 0.528822 1.021847 0.072 Uiso 1 1 calc R . . . .
H28B H 0.927945 0.568318 0.939171 0.072 Uiso 1 1 calc R . . . .
C27 C 0.7530(2) 0.6654(3) 0.8145(5) 0.0718(18) Uani 1 1 d . . . . .
H27 H 0.736440 0.688566 0.751748 0.086 Uiso 1 1 calc R . . . .
C26 C 0.8163(2) 0.6376(3) 0.8541(5) 0.0658(16) Uani 1 1 d . . . . .
H26 H 0.842687 0.642148 0.817999 0.079 Uiso 1 1 calc R . . . .
C29 C 0.9615(2) 0.6213(3) 1.0729(4) 0.0637(15) Uani 1 1 d . . . . .
H29 H 0.943516 0.630938 1.123199 0.076 Uiso 1 1 calc R . . . .
C22 C 0.7129(2) 0.6597(3) 0.8658(5) 0.0671(17) Uani 1 1 d . . . . .
C17 C 0.3259(3) 0.7872(3) -0.0236(4) 0.0656(15) Uani 1 1 d . . . . .
H17A H 0.362808 0.781375 -0.042568 0.098 Uiso 1 1 calc GR . . . .
H17B H 0.293932 0.820621 -0.068832 0.098 Uiso 1 1 calc GR . . . .
H17C H 0.303843 0.742430 -0.028363 0.098 Uiso 1 1 calc GR . . . .
C31 C 0.9714(3) 0.6902(3) 1.0314(5) 0.084(2) Uani 1 1 d . . . . .
H31A H 0.988681 0.681949 0.981425 0.126 Uiso 1 1 calc GR . . . .
H31B H 1.003077 0.718587 1.085976 0.126 Uiso 1 1 calc GR . . . .
H31C H 0.928705 0.714588 0.999971 0.126 Uiso 1 1 calc GR . . . .
C20B C 0.6430(6) 0.6889(6) 0.8076(9) 0.034(3) Uani 0.582(14) 1 d . . . A 1
H20B H 0.631853 0.693501 0.734729 0.041 Uiso 0.582(14) 1 calc R . . A 1
C30 C 1.0284(3) 0.5829(3) 1.1267(5) 0.090(2) Uani 1 1 d . . . . .
H30A H 1.022336 0.542412 1.162056 0.135 Uiso 1 1 calc GR . . . .
H30B H 1.061211 0.614311 1.174922 0.135 Uiso 1 1 calc GR . . . .
H30C H 1.044227 0.567718 1.077282 0.135 Uiso 1 1 calc GR . . . .
C18 C 0.3858(3) 0.8831(3) 0.0942(5) 0.0854(19) Uani 1 1 d . . . . .
H18A H 0.403104 0.898520 0.164070 0.128 Uiso 1 1 calc GR . . . .
H18B H 0.353392 0.917090 0.051007 0.128 Uiso 1 1 calc GR . . . .
H18C H 0.422459 0.879081 0.074475 0.128 Uiso 1 1 calc GR . . . .
C21B C 0.6252(6) 0.7457(7) 0.7652(12) 0.056(5) Uani 0.418(14) 1 d . . . A 2
H21A H 0.625295 0.719732 0.708219 0.084 Uiso 0.418(14) 1 calc GR . . A 2
H21B H 0.655724 0.785129 0.780255 0.084 Uiso 0.418(14) 1 calc GR . . A 2
H21C H 0.580139 0.762673 0.748669 0.084 Uiso 0.418(14) 1 calc GR . . A 2
C21A C 0.6445(4) 0.7594(5) 0.8549(9) 0.053(3) Uani 0.582(14) 1 d . . . A 1
H21D H 0.599488 0.778761 0.827772 0.080 Uiso 0.582(14) 1 calc GR . . A 1
H21E H 0.673732 0.790788 0.839813 0.080 Uiso 0.582(14) 1 calc GR . . A 1
H21F H 0.661359 0.754102 0.927647 0.080 Uiso 0.582(14) 1 calc GR . . A 1
C20A C 0.6474(7) 0.6983(9) 0.8562(13) 0.037(4) Uani 0.418(14) 1 d . . . A 2
H20A H 0.653202 0.723302 0.918723 0.044 Uiso 0.418(14) 1 calc R . . A 2
H2 H 0.3700(17) 0.4530(18) 0.313(3) 0.020(10) 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'
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
O2 Zn01 O2 127.90(17) . 2_656 ?
O2 Zn01 N1 106.80(12) 2_656 . ?
O2 Zn01 N1 104.99(11) 2_656 2_656 ?
O2 Zn01 N1 104.99(11) . . ?
O2 Zn01 N1 106.80(12) . 2_656 ?
N1 Zn01 N1 102.84(18) 2_656 . ?
C19 O2 Zn01 109.0(2) . . ?
C6 N2 C2 125.8(3) . . ?
C1 N1 Zn01 120.4(3) . . ?
C1 N1 C5 118.8(3) . . ?
C5 N1 Zn01 120.6(3) . . ?
C1 C2 N2 122.5(4) . . ?
C1 C2 C3 118.2(4) . . ?
C3 C2 N2 119.3(3) . . ?
N1 C1 C2 122.4(4) . . ?
C10 C11 C12 121.9(4) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C12 C13 117.1(4) . . ?
C11 C12 C15 122.8(4) . . ?
C13 C12 C15 120.1(4) . . ?
C5 C4 C3 118.9(4) . . ?
N1 C5 C4 122.3(4) . . ?
C10 C9 C7 121.4(4) . . ?
C14 C9 C10 118.2(4) . . ?
C14 C9 C7 120.5(3) . . ?
O1 C6 N2 122.1(4) . . ?
O1 C6 C7 123.1(4) . . ?
N2 C6 C7 114.7(3) . . ?
C14 C13 C12 121.7(4) . . ?
C2 C3 C4 119.4(4) . . ?
C9 C7 C8 111.0(3) . . ?
C6 C7 C9 108.7(3) . . ?
C6 C7 C8 110.9(3) . . ?
O2 C19 C20B 107.5(5) . . ?
O2 C19 C20A 130.2(7) . . ?
O3 C19 O2 122.0(4) . . ?
O3 C19 C20B 130.1(6) . . ?
O3 C19 C20A 107.4(7) . . ?
C13 C14 C9 121.1(4) . . ?
C12 C15 C16 114.2(4) . . ?
C24 C25 C28 119.9(5) . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 C28 122.3(4) . . ?
C23 C24 C25 120.2(5) . . ?
C17 C16 C15 109.9(4) . . ?
C18 C16 C15 111.6(4) . . ?
C18 C16 C17 111.4(4) . . ?
C22 C23 C24 122.3(5) . . ?
C29 C28 C25 113.7(4) . . ?
C26 C27 C22 120.7(5) . . ?
C27 C26 C25 121.4(5) . . ?
C28 C29 C31 112.3(5) . . ?
C28 C29 C30 109.5(4) . . ?
C31 C29 C30 110.7(4) . . ?
C23 C22 C27 117.6(5) . . ?
C23 C22 C20B 128.7(6) . . ?
C23 C22 C20A 107.8(7) . . ?
C27 C22 C20B 113.4(6) . . ?
C27 C22 C20A 133.5(7) . . ?
C22 C20B C19 108.9(7) . . ?
C21A C20B C19 109.2(8) . . ?
C21A C20B C22 104.7(9) . . ?
C19 C20A C22 105.6(10) . . ?
C21B C20A C19 104.0(12) . . ?
C21B C20A C22 107.4(12) . . ?
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 O2 1.963(3) . ?
Zn01 O2 1.963(3) 2_656 ?
Zn01 N1 2.055(3) 2_656 ?
Zn01 N1 2.055(3) . ?
O2 C19 1.286(5) . ?
O1 C6 1.219(4) . ?
N2 C2 1.403(5) . ?
N2 C6 1.367(5) . ?
O3 C19 1.229(5) . ?
N1 C1 1.337(5) . ?
N1 C5 1.347(5) . ?
C2 C1 1.385(5) . ?
C2 C3 1.387(5) . ?
C11 C10 1.387(5) . ?
C11 C12 1.391(6) . ?
C10 C9 1.397(5) . ?
C12 C13 1.390(5) . ?
C12 C15 1.500(6) . ?
C4 C5 1.368(5) . ?
C4 C3 1.388(5) . ?
C9 C7 1.522(5) . ?
C9 C14 1.389(6) . ?
C6 C7 1.512(5) . ?
C13 C14 1.373(6) . ?
C7 C8 1.524(5) . ?
C19 C20B 1.554(11) . ?
C19 C20A 1.559(16) . ?
C15 C16 1.542(6) . ?
C25 C24 1.393(6) . ?
C25 C28 1.517(6) . ?
C25 C26 1.389(7) . ?
C24 C23 1.386(7) . ?
C16 C17 1.524(7) . ?
C16 C18 1.498(7) . ?
C23 C22 1.370(7) . ?
C28 C29 1.514(7) . ?
C27 C26 1.382(7) . ?
C27 C22 1.398(7) . ?
C29 C31 1.516(7) . ?
C29 C30 1.543(7) . ?
C22 C20B 1.527(12) . ?
C22 C20A 1.587(16) . ?
C20B C21A 1.520(17) . ?
C21B C20A 1.52(2) . ?
