#------------------------------------------------------------------------------
#$Date: 2025-06-25 04:31:18 +0300 (Wed, 25 Jun 2025) $
#$Revision: 300183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/05/7250584.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_7250584
loop_
_publ_author_name
'Ibrahim, May R.'
'Alneyadi, Shaikha'
'Truong, Khai-Nghi'
'Maghraby, Hesham El-'
'Abdellah, Mohamed'
'El-Zohry, Ahmed M.'
'Wuttke, Stefan'
'Greish, Yaser'
_publ_section_title
;
 Design of a Zn-based porphyrin MOF biosensor for fluorometric detection
 of HER2 as a breast cancer biomarker
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              21479
_journal_page_last               21492
_journal_paper_doi               10.1039/D5RA01942G
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C48 H28 N4 O10 Zn3 [+solvent]'
_chemical_formula_sum            'C48 H28 N4 O10 Zn3'
_chemical_formula_weight         1016.91
_chemical_name_common            ZnTCPP
_chemical_name_systematic        'Zinc tetrakis(4-carboxyphenyl)porphyrin'
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-19
_audit_creation_method
;
Olex2 1.5-ac6-017
(compiled 2024.02.01 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_audit_update_record
;
2024-02-19 deposited with the CCDC.	2025-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1(9)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.6(2)
_cell_length_b                   16.60(14)
_cell_length_c                   12.4(2)
_cell_measurement_reflns_used    731
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      0.8850
_cell_measurement_theta_min      0.0740
_cell_volume                     1337(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.80a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.80a 64-bit (release 27-07-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-017 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-017 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'hybrid pixel electron counting detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  60.00   0.25    0.25    --    0.00   0.00   0.00  480
  2  ω    -62.00  62.00   0.25    0.25    --    0.00   0.00   0.00  496
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0031591000
_diffrn_orient_matrix_UB_12      0.0002972000
_diffrn_orient_matrix_UB_13      -0.0013979000
_diffrn_orient_matrix_UB_21      0.0017210000
_diffrn_orient_matrix_UB_22      0.0012392000
_diffrn_orient_matrix_UB_23      -0.0005748000
_diffrn_orient_matrix_UB_31      0.0014586000
_diffrn_orient_matrix_UB_32      -0.0008136000
_diffrn_orient_matrix_UB_33      -0.0013905000
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2453
_diffrn_reflns_av_unetI/netI     0.1866
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14152
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.073
_diffrn_source                   'electron diffractometer'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF/EtOH'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       879(21)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      2.011
_refine_ls_R_factor_all          0.2286
_refine_ls_R_factor_gt           0.1932
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4314
_refine_ls_wR_factor_ref         0.4478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1805
_reflns_number_total             2805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra01942g2.cif
_cod_data_source_block           zntcpp
_cod_original_cell_volume        1332(54)
_cod_database_code               7250584
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C48 H28 N4 O10 Zn3'
_diffrn_oxdiff_scatteringfactors_ed
;
UCLA (2022) https://srv.mbi.ucla.edu/faes/data
;
_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,H) groups
2. Restrained distances
 H3A-O3
 1.03 with sigma of 0.02
 O3-H3B
 1.03 with sigma of 0.02
 H3B-H3A
 1.5 with sigma of 0.02
 Zn2-H3B
 2.6 with sigma of 0.02
 Zn2-H3A
 2.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.001 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Riding coordinates:
 C5(H3A), C5(H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 66 electrons were 
found in a volume of 463Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C3H7NO] and 1[C2H6O] per unit cell which account for 
66 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id ZnTCPP
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.201
_oxdiff_exptl_absorpt_empirical_full_min 0.349
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-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
Zn1 Zn 1.000000 -0.500000 0.500000 0.0147(13) Uani 1 4 d S T P . .
Zn2 Zn -0.1436(7) 0.000000 0.0748(3) 0.0151(8) Uani 1 2 d DS TU P . .
O1 O 0.0443(13) -0.0861(4) 0.1459(6) 0.0183(8) Uani 1 1 d . U . . .
O2 O 0.2583(13) -0.0833(4) 0.0384(6) 0.0202(9) Uani 1 1 d . U . . .
O3 O -0.3615(16) 0.000000 0.1606(7) 0.0153(9) Uani 1 2 d DS TU P . .
N1 N 1.000000 -0.3784(6) 0.500000 0.0157(10) Uani 1 2 d S TU P . .
N2 N 0.728(2) -0.500000 0.3948(9) 0.0185(10) Uani 1 2 d S TU P . .
C1 C 0.9163(16) -0.2460(4) 0.4620(6) 0.0157(10) Uani 1 1 d . U . . .
H1 H 0.834872 -0.193631 0.424352 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8619(15) -0.3297(4) 0.4384(6) 0.0160(9) Uani 1 1 d . U . . .
C3 C 0.6851(15) -0.3538(5) 0.3665(6) 0.0171(8) Uani 1 1 d . U . . .
C4 C 0.6146(16) -0.4361(5) 0.3499(7) 0.0187(9) Uani 1 1 d . U . . .
C5 C 0.4387(12) -0.4603(5) 0.2770(6) 0.0200(10) Uani 1 1 d . U . . .
H5 H 0.324395 -0.421408 0.229634 0.024 Uiso 1 1 calc R U . . .
H3A H -0.512542 -0.000001 0.114463 0.024 Uiso 1 2 d DR U P . .
H3B H -0.355392 -0.000001 0.243494 0.024 Uiso 1 2 d DR U P . .
C6 C 0.5611(16) -0.2930(5) 0.3027(7) 0.0172(8) Uani 1 1 d . U . . .
C7 C 0.3593(15) -0.2717(5) 0.3250(7) 0.0176(8) Uani 1 1 d . U . . .
H7 H 0.297122 -0.302377 0.389107 0.021 Uiso 1 1 calc R U . . .
C8 C 0.2473(16) -0.2127(5) 0.2647(6) 0.0177(8) Uani 1 1 d . U . . .
H8 H 0.097715 -0.195781 0.282852 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3228(16) -0.1739(5) 0.1803(7) 0.0179(8) Uani 1 1 d . U . . .
C10 C 0.5178(15) -0.1944(5) 0.1574(7) 0.0175(8) Uani 1 1 d . U . . .
H10 H 0.576695 -0.163828 0.092145 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6355(16) -0.2533(4) 0.2178(7) 0.0175(8) Uani 1 1 d . U . . .
H11 H 0.785777 -0.268948 0.199296 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2024(16) -0.1100(5) 0.1162(7) 0.0184(8) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 '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
N1 Zn1 N1 180.0 . 3_746 ?
N1 Zn1 N2 90.000(2) 3_746 3_746 ?
N1 Zn1 N2 90.000(1) . . ?
N1 Zn1 N2 90.000(1) . 3_746 ?
N1 Zn1 N2 90.000(1) 3_746 . ?
N2 Zn1 N2 180.0 3_746 . ?
O1 Zn2 O1 91.8(17) 4 . ?
O1 Zn2 O2 86.8(12) 4 3 ?
O1 Zn2 O2 86.8(12) . 2 ?
O1 Zn2 O2 157.9(6) 4 2 ?
O1 Zn2 O2 157.9(6) . 3 ?
O2 Zn2 O2 86.4(11) 2 3 ?
O3 Zn2 O1 102.6(17) . . ?
O3 Zn2 O1 102.6(17) . 4 ?
O3 Zn2 O2 99.3(15) . 3 ?
O3 Zn2 O2 99.3(15) . 2 ?
C12 O1 Zn2 126.2(13) . . ?
C12 O2 Zn2 134.1(15) . 3 ?
Zn2 O3 H3A 114.8 . . ?
Zn2 O3 H3B 130.8 . . ?
H3A O3 H3B 114.4 . . ?
C2 N1 Zn1 126.9(8) 2_756 . ?
C2 N1 Zn1 126.9(8) . . ?
C2 N1 C2 106.2(17) . 2_756 ?
C4 N2 Zn1 128.7(9) . . ?
C4 N2 Zn1 128.7(9) 4_545 . ?
C4 N2 C4 102.6(18) 4_545 . ?
C1 C1 H1 126.6 2_756 . ?
C1 C1 C2 106.8(6) 2_756 . ?
C2 C1 H1 126.6 . . ?
N1 C2 C1 110.1(13) . . ?
N1 C2 C3 126.3(13) . . ?
C3 C2 C1 123.5(7) . . ?
C2 C3 C4 125.0(7) . . ?
C2 C3 C6 118.4(13) . . ?
C6 C3 C4 116.6(14) . . ?
N2 C4 C3 122.7(16) . . ?
N2 C4 C5 111.9(14) . . ?
C5 C4 C3 124.9(7) . . ?
C4 C5 H5 126.6 . . ?
C5 C5 C4 106.7(6) 4_545 . ?
C5 C5 H5 126.6 4_545 . ?
C3 C6 C7 120.9(14) . . ?
C11 C6 C3 120.2(19) . . ?
C11 C6 C7 118.9(12) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(14) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(19) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 119.9(12) . . ?
C8 C9 C12 120.8(19) . . ?
C10 C9 C12 119.3(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(14) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(19) . . ?
C10 C11 H11 119.9 . . ?
O1 C12 C9 118.2(14) . . ?
O2 C12 O1 121.8(12) . . ?
O2 C12 C9 120.0(18) . . ?
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 N1 2.02(2) . ?
Zn1 N1 2.02(2) 3_746 ?
Zn1 N2 2.02(6) 3_746 ?
Zn1 N2 2.02(6) . ?
Zn2 O1 1.99(3) . ?
Zn2 O1 1.99(3) 4 ?
Zn2 O2 2.02(2) 3 ?
Zn2 O2 2.02(2) 2 ?
Zn2 O3 1.93(5) . ?
O1 C12 1.23(4) . ?
O2 C12 1.18(2) . ?
O3 H3A 1.0549 . ?
O3 H3B 1.0224 . ?
N1 C2 1.35(2) . ?
N1 C2 1.35(2) 2_756 ?
N2 C4 1.359(19) 4_545 ?
N2 C4 1.359(19) . ?
C1 C1 1.32(4) 2_756 ?
C1 H1 1.0830 . ?
C1 C2 1.451(16) . ?
C2 C3 1.39(4) . ?
C3 C4 1.445(16) . ?
C3 C6 1.44(2) . ?
C4 C5 1.40(3) . ?
C5 C5 1.317(19) 4_545 ?
C5 H5 1.0830 . ?
C6 C7 1.44(5) . ?
C6 C11 1.40(2) . ?
C7 H7 1.0830 . ?
C7 C8 1.367(19) . ?
C8 H8 1.0830 . ?
C8 C9 1.39(2) . ?
C9 C10 1.40(5) . ?
C9 C12 1.47(2) . ?
C10 H10 1.0830 . ?
C10 C11 1.38(2) . ?
C11 H11 1.0830 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C2 C1 -179.7(5) . . . . ?
Zn1 N1 C2 C3 3.6(13) . . . . ?
Zn1 N2 C4 C3 4.8(18) . . . . ?
Zn1 N2 C4 C5 177.5(9) . . . . ?
Zn2 O1 C12 O2 -0.9(13) . . . . ?
Zn2 O1 C12 C9 179.3(6) . . . . ?
Zn2 O2 C12 O1 -2.0(15) 3 . . . ?
Zn2 O2 C12 C9 177.8(6) 3 . . . ?
N1 C2 C3 C4 3.2(17) . . . . ?
N1 C2 C3 C6 -176.6(9) . . . . ?
N2 C4 C5 C5 1.1(10) . . . 4_545 ?
C1 C1 C2 N1 -0.8(15) 2_756 . . . ?
C1 C1 C2 C3 176.0(12) 2_756 . . . ?
C1 C2 C3 C4 -173.0(10) . . . . ?
C1 C2 C3 C6 7.1(16) . . . . ?
C2 N1 C2 C1 0.3(5) 2_756 . . . ?
C2 N1 C2 C3 -176.4(13) 2_756 . . . ?
C2 C3 C4 N2 -7.6(18) . . . . ?
C2 C3 C4 C5 -179.3(10) . . . . ?
C2 C3 C6 C7 -109.5(19) . . . . ?
C2 C3 C6 C11 70.4(19) . . . . ?
C3 C4 C5 C5 173.5(9) . . . 4_545 ?
C3 C6 C7 C8 178.6(7) . . . . ?
C3 C6 C11 C10 -179.3(7) . . . . ?
C4 N2 C4 C3 -174.3(6) 4_545 . . . ?
C4 N2 C4 C5 -1.6(16) 4_545 . . . ?
C4 C3 C6 C7 70.7(19) . . . . ?
C4 C3 C6 C11 -109.4(18) . . . . ?
C6 C3 C4 N2 172.2(11) . . . . ?
C6 C3 C4 C5 0.5(15) . . . . ?
C6 C7 C8 C9 1.5(12) . . . . ?
C7 C6 C11 C10 0.7(12) . . . . ?
C7 C8 C9 C10 -1.1(12) . . . . ?
C7 C8 C9 C12 -179.5(7) . . . . ?
C8 C9 C10 C11 0.5(12) . . . . ?
C8 C9 C12 O1 7.3(13) . . . . ?
C8 C9 C12 O2 -172.5(9) . . . . ?
C9 C10 C11 C6 -0.3(12) . . . . ?
C10 C9 C12 O1 -171.2(8) . . . . ?
C10 C9 C12 O2 9.0(13) . . . . ?
C11 C6 C7 C8 -1.3(12) . . . . ?
C12 C9 C10 C11 178.9(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.102 0.000 0.500 186.8 32.5 '0.5 DMF,0.5 EtOH'
2 -0.004 0.500 0.000 276.5 34.3 '0.5 DMF,0.5 EtOH'
