#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:21:17 +0200 (Wed 06 de Jul de 2022) $
#$Revision: 276644 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/15/7061584.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_7061584
loop_
_publ_author_name
'Naskar, Barnali'
'Das Mukhopadhyay, Chitrangada'
'Goswami, Sanchita'
_publ_section_title
;
 A new diformyl phenol based chemosensor selectively detects Zn2+ and Co2+
 in the nanomolar range in 100% aqueous medium and HCT live cells
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11946
_journal_page_last               11955
_journal_paper_doi               10.1039/D2NJ01478E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '2(C22.50 H22 Cl3 N4 O Zn2)'
_chemical_formula_sum            'C45 H44 Cl6 N8 O2 Zn4'
_chemical_formula_weight         1203.14
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.473(6)
_cell_length_b                   11.826(3)
_cell_length_c                   16.454(4)
_cell_measurement_reflns_used    21504
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      1.60
_cell_volume                     4957(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21504
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1291P)²+1.0028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                2982
_reflns_number_total             4194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj01478e2.cif
_cod_data_source_block           bn70a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061584.cif.
;
_cod_original_cell_volume        4956.7(19)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7061584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33838(3) 0.76688(6) 0.19017(4) 0.0443(2) Uani 1 1 d . . .
Zn2 Zn 0.34486(3) 0.85552(6) -0.00536(4) 0.0453(3) Uani 1 1 d . . .
Cl3 Cl 0.40225(6) 0.73718(13) 0.08432(9) 0.0559(4) Uani 1 1 d . . .
Cl2 Cl 0.31599(7) 0.74032(13) -0.10379(10) 0.0653(5) Uani 1 1 d . . .
Cl1 Cl 0.35850(7) 0.94074(13) 0.23845(10) 0.0649(5) Uani 1 1 d . . .
O1 O 0.29578(14) 0.8225(3) 0.0890(2) 0.0458(9) Uani 1 1 d . . .
N3 N 0.38298(19) 0.6654(4) 0.2755(3) 0.0513(12) Uani 1 1 d . . .
N4 N 0.41354(19) 0.9219(4) -0.0589(3) 0.0541(13) Uani 1 1 d . . .
N1 N 0.3074(2) 1.0115(4) -0.0106(3) 0.0466(11) Uani 1 1 d . . .
N2 N 0.2716(2) 0.6784(5) 0.2201(3) 0.0654(15) Uani 1 1 d . . .
C6 C 0.2098(2) 0.7838(5) 0.1368(3) 0.0448(13) Uani 1 1 d . . .
C1 C 0.2461(2) 0.8486(5) 0.0902(3) 0.0421(13) Uani 1 1 d . . .
C15 C 0.2602(2) 1.0245(5) 0.0082(3) 0.0494(14) Uani 1 1 d . . .
H15 H 0.2454 1.0943 -0.0041 0.059 Uiso 1 1 calc R . .
C5 C 0.1565(2) 0.8083(6) 0.1328(4) 0.0561(16) Uani 1 1 d . . .
H5 H 0.1333 0.7621 0.1611 0.067 Uiso 1 1 calc R . .
C16 C 0.3360(3) 1.1067(5) -0.0455(4) 0.0574(16) Uani 1 1 d . . .
H16A H 0.3180 1.1765 -0.0317 0.069 Uiso 1 1 calc R . .
H16B H 0.3362 1.0998 -0.1042 0.069 Uiso 1 1 calc R . .
C2 C 0.2263(2) 0.9428(5) 0.0471(4) 0.0500(14) Uani 1 1 d . . .
C3 C 0.1723(3) 0.9648(6) 0.0469(5) 0.0638(18) Uani 1 1 d . . .
H3 H 0.1599 1.0265 0.0177 0.077 Uiso 1 1 calc R . .
C4 C 0.1365(2) 0.8970(6) 0.0893(4) 0.0619(17) Uani 1 1 d . . .
C7 C 0.2258(2) 0.6972(6) 0.1930(4) 0.0579(16) Uani 1 1 d . . .
H7 H 0.1995 0.6494 0.2117 0.070 Uiso 1 1 calc R . .
C10 C 0.3679(3) 0.5654(7) 0.3034(5) 0.088(3) Uani 1 1 d . . .
C18 C 0.4283(2) 1.0306(5) -0.0551(4) 0.0566(16) Uani 1 1 d . . .
C22 C 0.4445(3) 0.8503(6) -0.0981(4) 0.0710(19) Uani 1 1 d . . .
H22 H 0.4341 0.7750 -0.1009 0.085 Uiso 1 1 calc R . .
C14 C 0.4309(3) 0.6982(7) 0.2932(5) 0.073(2) Uani 1 1 d . . .
H14 H 0.4419 0.7678 0.2731 0.087 Uiso 1 1 calc R . .
C17 C 0.3920(3) 1.1121(6) -0.0147(4) 0.0667(19) Uani 1 1 d . . .
H17A H 0.4053 1.1881 -0.0228 0.080 Uiso 1 1 calc R . .
H17B H 0.3920 1.0972 0.0433 0.080 Uiso 1 1 calc R . .
C19 C 0.4749(3) 1.0657(6) -0.0900(4) 0.0691(19) Uani 1 1 d . . .
H19 H 0.4844 1.1415 -0.0872 0.083 Uiso 1 1 calc R . .
C20 C 0.5070(3) 0.9919(8) -0.1282(5) 0.079(2) Uani 1 1 d . . .
H20 H 0.5391 1.0153 -0.1494 0.095 Uiso 1 1 calc R . .
C23 C 0.0787(2) 0.9225(7) 0.0900(6) 0.093(3) Uani 1 1 d . . .
H23A H 0.0608 0.8717 0.0539 0.139 Uiso 1 1 calc R . .
H23B H 0.0730 0.9990 0.0726 0.139 Uiso 1 1 calc R . .
H23C H 0.0653 0.9130 0.1441 0.139 Uiso 1 1 calc R . .
C21 C 0.4909(3) 0.8803(8) -0.1348(4) 0.079(2) Uani 1 1 d . . .
H21 H 0.5108 0.8275 -0.1632 0.094 Uiso 1 1 calc R . .
C11 C 0.4016(3) 0.5016(8) 0.3519(6) 0.116(4) Uani 1 1 d . . .
H11 H 0.3906 0.4323 0.3724 0.139 Uiso 1 1 calc R . .
C12 C 0.4502(3) 0.5401(8) 0.3690(5) 0.090(3) Uani 1 1 d . . .
H12 H 0.4728 0.4984 0.4019 0.109 Uiso 1 1 calc R . .
C13 C 0.4653(3) 0.6384(7) 0.3383(5) 0.083(2) Uani 1 1 d . . .
H13 H 0.4990 0.6657 0.3475 0.099 Uiso 1 1 calc R . .
C8 C 0.2770(4) 0.5889(10) 0.2830(7) 0.133(5) Uani 1 1 d . . .
H8A H 0.2805 0.6259 0.3354 0.160 Uiso 1 1 calc R . .
H8B H 0.2444 0.5464 0.2843 0.160 Uiso 1 1 calc R . .
C9 C 0.3152(4) 0.5171(8) 0.2759(7) 0.039(2) Uani 0.50 1 d P . .
H9A H 0.3179 0.4940 0.2195 0.047 Uiso 0.50 1 calc PR . .
H9B H 0.3072 0.4505 0.3079 0.047 Uiso 0.50 1 calc PR . .
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'
Cl Cl 0.1484 0.1585 '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
N2 Zn1 O1 85.50(17) . . ?
N2 Zn1 N3 89.79(19) . . ?
O1 Zn1 N3 163.82(17) . . ?
N2 Zn1 Cl1 124.44(19) . . ?
O1 Zn1 Cl1 96.38(12) . . ?
N3 Zn1 Cl1 99.04(14) . . ?
N2 Zn1 Cl3 131.10(19) . . ?
O1 Zn1 Cl3 79.70(11) . . ?
N3 Zn1 Cl3 91.93(14) . . ?
Cl1 Zn1 Cl3 103.49(7) . . ?
O1 Zn2 N1 85.43(16) . . ?
O1 Zn2 N4 154.26(18) . . ?
N1 Zn2 N4 91.88(19) . . ?
O1 Zn2 Cl2 103.51(12) . . ?
N1 Zn2 Cl2 111.02(14) . . ?
N4 Zn2 Cl2 101.35(15) . . ?
O1 Zn2 Cl3 78.53(10) . . ?
N1 Zn2 Cl3 142.04(13) . . ?
N4 Zn2 Cl3 88.28(14) . . ?
Cl2 Zn2 Cl3 106.12(6) . . ?
Zn1 Cl3 Zn2 87.15(5) . . ?
C1 O1 Zn2 124.3(3) . . ?
C1 O1 Zn1 124.5(3) . . ?
Zn2 O1 Zn1 110.44(16) . . ?
C14 N3 C10 117.1(6) . . ?
C14 N3 Zn1 117.8(4) . . ?
C10 N3 Zn1 124.5(5) . . ?
C22 N4 C18 118.0(6) . . ?
C22 N4 Zn2 117.3(4) . . ?
C18 N4 Zn2 124.7(4) . . ?
C15 N1 C16 118.8(5) . . ?
C15 N1 Zn2 122.7(4) . . ?
C16 N1 Zn2 118.2(4) . . ?
C7 N2 C8 117.0(6) . . ?
C7 N2 Zn1 125.9(4) . . ?
C8 N2 Zn1 117.0(4) . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 117.1(6) . . ?
C1 C6 C7 123.0(5) . . ?
O1 C1 C2 121.6(5) . . ?
O1 C1 C6 120.7(5) . . ?
C2 C1 C6 117.6(5) . . ?
N1 C15 C2 126.9(6) . . ?
C4 C5 C6 123.2(6) . . ?
N1 C16 C17 111.7(5) . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 C15 117.5(6) . . ?
C1 C2 C15 122.5(5) . . ?
C4 C3 C2 122.2(6) . . ?
C5 C4 C3 117.2(6) . . ?
C5 C4 C23 120.9(7) . . ?
C3 C4 C23 121.9(6) . . ?
N2 C7 C6 127.7(6) . . ?
N3 C10 C11 120.2(7) . . ?
N3 C10 C9 119.0(6) . . ?
C11 C10 C9 120.6(7) . . ?
N4 C18 C19 120.5(6) . . ?
N4 C18 C17 117.8(6) . . ?
C19 C18 C17 121.6(6) . . ?
N4 C22 C21 124.2(7) . . ?
N3 C14 C13 124.8(7) . . ?
C18 C17 C16 114.1(6) . . ?
C20 C19 C18 121.3(7) . . ?
C19 C20 C21 118.2(7) . . ?
C22 C21 C20 117.7(7) . . ?
C12 C11 C10 120.2(8) . . ?
C13 C12 C11 118.8(7) . . ?
C12 C13 C14 118.8(7) . . ?
C9 C8 N2 118.1(9) . . ?
C8 C9 C10 112.9(9) . . ?
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 N2 2.057(5) . ?
Zn1 O1 2.092(3) . ?
Zn1 N3 2.169(5) . ?
Zn1 Cl1 2.2630(18) . ?
Zn1 Cl3 2.4089(17) . ?
Zn2 O1 2.032(4) . ?
Zn2 N1 2.078(5) . ?
Zn2 N4 2.110(5) . ?
Zn2 Cl2 2.2405(17) . ?
Zn2 Cl3 2.5046(16) . ?
O1 C1 1.304(6) . ?
N3 C14 1.313(8) . ?
N3 C10 1.325(9) . ?
N4 C22 1.324(8) . ?
N4 C18 1.341(8) . ?
N1 C15 1.251(7) . ?
N1 C16 1.458(8) . ?
N2 C7 1.269(8) . ?
N2 C8 1.487(9) . ?
C6 C5 1.389(8) . ?
C6 C1 1.423(8) . ?
C6 C7 1.439(8) . ?
C1 C2 1.413(8) . ?
C15 C2 1.445(9) . ?
C5 C4 1.369(9) . ?
C16 C17 1.517(9) . ?
C2 C3 1.400(8) . ?
C3 C4 1.401(9) . ?
C4 C23 1.503(9) . ?
C10 C11 1.394(10) . ?
C10 C9 1.528(13) . ?
C18 C19 1.384(9) . ?
C18 C17 1.491(9) . ?
C22 C21 1.374(9) . ?
C14 C13 1.349(9) . ?
C19 C20 1.351(10) . ?
C20 C21 1.387(11) . ?
C11 C12 1.349(11) . ?
C12 C13 1.324(10) . ?
C8 C9 1.297(14) . ?
