#------------------------------------------------------------------------------
#$Date: 2023-07-20 02:02:50 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713532.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_7713532
loop_
_publ_author_name
'Choudhury, Abdul K.'
'Sarkar, Rudra'
'Bhuyan, Jagannath'
_publ_section_title
;
 Histamine-bound magnesium porphyrins: diverse coordination modes,
 inhibitory role in photodegradation of chlorophyll a and antioxidant
 activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01309J
_journal_year                    2023
_chemical_formula_moiety         'C54 H40 Cl4 Mg N10'
_chemical_formula_sum            'C54 H40 Cl4 Mg N10'
_chemical_formula_weight         995.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.020(5)
_cell_angle_beta                 97.396(5)
_cell_angle_gamma                93.179(5)
_cell_formula_units_Z            1
_cell_length_a                   9.864(5)
_cell_length_b                   11.826(5)
_cell_length_c                   12.340(5)
_cell_measurement_reflns_used    7103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.760
_cell_measurement_theta_min      0.877
_cell_volume                     1413.1(11)
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Olex 2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-2019
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.758
_diffrn_reflns_theta_min         1.678
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       Block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0716
_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)+(0.0953P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3728
_reflns_number_total             7102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01309j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7713532
_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'
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
C19 C -0.6834(4) 0.8830(3) 0.7127(3) 0.0325(9) Uani 1 1 d . . . . .
H19 H -0.760404 0.924862 0.713004 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0049(4) 0.7364(3) 0.8870(3) 0.0285(9) Uani 1 1 d . . . . .
H23A H -0.077326 0.762743 0.837384 0.034 Uiso 1 1 calc R U . . .
H23B H -0.046497 0.707455 0.946088 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0599(4) 0.6379(3) 0.8237(3) 0.0246(8) Uani 1 1 d . . . . .
H24A H -0.011856 0.579658 0.791312 0.030 Uiso 1 1 calc R U . . .
H24B H 0.100561 0.666490 0.763934 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1669(3) 0.5846(3) 0.8935(3) 0.0206(7) Uani 1 1 d . . . . .
N3 N 0.0926(3) 0.8351(2) 0.9346(3) 0.0234(7) Uani 1 1 d . . . . .
N4 N 0.1346(3) 0.5174(2) 0.9719(2) 0.0207(6) Uani 1 1 d . . . . .
N5 N 0.3598(3) 0.5207(3) 0.9697(3) 0.0298(7) Uani 1 1 d . . . . .
C26 C 0.2540(4) 0.4821(3) 1.0163(3) 0.0296(9) Uani 1 1 d . . . . .
C27 C 0.3063(4) 0.5856(3) 0.8917(3) 0.0258(8) Uani 1 1 d . . . . .
H3C H 0.175(4) 0.800(3) 0.980(3) 0.034(11) Uiso 1 1 d . . . . .
H26A H 0.362(4) 0.623(3) 0.841(4) 0.040(12) Uiso 1 1 d . . . . .
H26B H 0.280(5) 0.434(4) 1.086(4) 0.059(14) Uiso 1 1 d . . . . .
H3B H 0.126(4) 0.872(4) 0.877(4) 0.041(12) Uiso 1 1 d . . . . .
C1 C -0.2216(3) 0.9695(3) 0.7959(3) 0.0216(8) Uani 1 1 d . . . . .
C2 C -0.2501(4) 1.0007(3) 0.6847(3) 0.0238(8) Uani 1 1 d . . . . .
H2 H -0.329244 0.979586 0.635025 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1401(3) 1.0659(3) 0.6674(3) 0.0236(8) Uani 1 1 d . . . . .
H3 H -0.130397 1.099838 0.604509 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0398(3) 1.0730(3) 0.7657(3) 0.0197(7) Uani 1 1 d . . . . .
C5 C 0.0888(3) 1.1355(3) 0.7824(3) 0.0198(7) Uani 1 1 d . . . . .
C6 C 0.1878(3) 1.1443(3) 0.8786(3) 0.0186(7) Uani 1 1 d . . . . .
C7 C 0.3213(4) 1.2059(3) 0.8922(3) 0.0270(8) Uani 1 1 d . . . . .
H7 H 0.357017 1.246751 0.841228 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3833(4) 1.1925(3) 0.9930(3) 0.0267(8) Uani 1 1 d . . . . .
H8 H 0.470816 1.222359 1.024280 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2908(3) 1.1238(3) 1.0444(3) 0.0204(7) Uani 1 1 d . . . . .
C10 C -0.3116(3) 0.9058(3) 0.8481(3) 0.0212(8) Uani 1 1 d . . . . .
C11 C 0.1221(3) 1.2051(3) 0.6946(3) 0.0202(7) Uani 1 1 d . . . . .
C12 C 0.1414(3) 1.1549(3) 0.5877(3) 0.0242(8) Uani 1 1 d . . . . .
H12 H 0.135405 1.075838 0.570723 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1689(4) 1.2226(3) 0.5094(3) 0.0257(8) Uani 1 1 d . . . . .
H13 H 0.181210 1.188831 0.439589 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1784(3) 1.3404(3) 0.5328(3) 0.0259(8) Uani 1 1 d . . . . .
C15 C 0.1589(4) 1.3915(3) 0.6359(3) 0.0306(9) Uani 1 1 d . . . . .
H15 H 0.164269 1.470742 0.651562 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1312(4) 1.3242(3) 0.7157(3) 0.0317(9) Uani 1 1 d . . . . .
H16 H 0.118287 1.359061 0.784954 0.038 Uiso 1 1 calc R U . . .
C17 C -0.4470(4) 0.8616(3) 0.7806(3) 0.0254(8) Uani 1 1 d . . . . .
C18 C -0.5627(4) 0.9226(3) 0.7831(3) 0.0301(9) Uani 1 1 d . . . . .
H18 H -0.560244 0.989801 0.831395 0.036 Uiso 1 1 calc R U . . .
C20 C -0.6880(4) 0.7834(3) 0.6441(3) 0.0274(9) Uani 1 1 d . . . . .
C21 C -0.5747(4) 0.7207(3) 0.6386(3) 0.0298(9) Uani 1 1 d . . . . .
H21 H -0.578413 0.653349 0.590376 0.036 Uiso 1 1 calc R U . . .
C22 C -0.4539(4) 0.7616(3) 0.7079(3) 0.0258(8) Uani 1 1 d . . . . .
H22 H -0.376316 0.720695 0.705167 0.031 Uiso 1 1 calc R U . . .
N1 N 0.1735(3) 1.0931(2) 0.9707(2) 0.0199(6) Uani 1 1 d . . . . .
N2 N -0.0928(3) 1.0132(2) 0.8413(2) 0.0215(6) Uani 1 1 d . . . . .
Mg1 Mg 0.000000 1.000000 1.000000 0.0193(4) Uani 1 2 d S . P . .
Cl1 Cl 0.21346(11) 1.42413(8) 0.43216(8) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl -0.83880(10) 0.73502(10) 0.55569(8) 0.0426(3) 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'
Mg Mg 0.0486 0.0363 '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'
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
C20 C19 C18 120.1(3) . . ?
N3 C23 C24 114.4(3) . . ?
C25 C24 C23 113.8(3) . . ?
C27 C25 N4 107.9(3) . . ?
C27 C25 C24 130.0(3) . . ?
N4 C25 C24 122.1(3) . . ?
C23 N3 Mg1 116.9(2) . . ?
C26 N4 C25 105.9(3) . . ?
C26 N5 C27 106.5(3) . . ?
N5 C26 N4 111.9(3) . . ?
N5 C27 C25 107.8(3) . . ?
N2 C1 C10 125.3(3) . . ?
N2 C1 C2 109.0(3) . . ?
C10 C1 C2 125.7(3) . . ?
C3 C2 C1 107.2(3) . . ?
C2 C3 C4 107.2(3) . . ?
N2 C4 C5 125.6(3) . . ?
N2 C4 C3 109.1(3) . . ?
C5 C4 C3 125.3(3) . . ?
C4 C5 C6 126.0(3) . . ?
C4 C5 C11 117.6(3) . . ?
C6 C5 C11 116.3(3) . . ?
N1 C6 C5 125.5(3) . . ?
N1 C6 C7 109.6(3) . . ?
C5 C6 C7 124.9(3) . . ?
C8 C7 C6 106.5(3) . . ?
C7 C8 C9 108.3(3) . . ?
N1 C9 C10 124.4(3) . 2_577 ?
N1 C9 C8 108.4(3) . . ?
C10 C9 C8 127.2(3) 2_577 . ?
C1 C10 C9 128.0(3) . 2_577 ?
C1 C10 C17 116.4(3) . . ?
C9 C10 C17 115.6(3) 2_577 . ?
C16 C11 C12 117.6(3) . . ?
C16 C11 C5 119.8(3) . . ?
C12 C11 C5 122.5(3) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C14 120.9(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 Cl1 120.0(3) . . ?
C13 C14 Cl1 120.0(3) . . ?
C16 C15 C14 119.6(4) . . ?
C15 C16 C11 121.6(3) . . ?
C18 C17 C22 118.7(3) . . ?
C18 C17 C10 121.7(3) . . ?
C22 C17 C10 119.4(3) . . ?
C17 C18 C19 119.9(4) . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 Cl2 119.8(3) . . ?
C21 C20 Cl2 118.4(3) . . ?
C20 C21 C22 117.9(4) . . ?
C17 C22 C21 121.7(3) . . ?
C6 N1 C9 107.2(3) . . ?
C6 N1 Mg1 126.4(2) . . ?
C9 N1 Mg1 126.2(2) . . ?
C1 N2 C4 107.6(3) . . ?
C1 N2 Mg1 125.9(2) . . ?
C4 N2 Mg1 126.4(2) . . ?
N1 Mg1 N1 180.0 2_577 . ?
N1 Mg1 N2 90.17(11) 2_577 . ?
N1 Mg1 N2 89.83(11) . . ?
N1 Mg1 N2 89.83(11) 2_577 2_577 ?
N1 Mg1 N2 90.17(11) . 2_577 ?
N2 Mg1 N2 180.0 . 2_577 ?
N1 Mg1 N3 89.05(11) 2_577 2_577 ?
N1 Mg1 N3 90.95(11) . 2_577 ?
N2 Mg1 N3 90.19(11) . 2_577 ?
N2 Mg1 N3 89.81(11) 2_577 2_577 ?
N1 Mg1 N3 90.95(11) 2_577 . ?
N1 Mg1 N3 89.05(11) . . ?
N2 Mg1 N3 89.81(11) . . ?
N2 Mg1 N3 90.19(11) 2_577 . ?
N3 Mg1 N3 180.00(8) 2_577 . ?
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
C19 C20 1.359(6) . ?
C19 C18 1.401(5) . ?
C23 N3 1.481(5) . ?
C23 C24 1.537(5) . ?
C24 C25 1.492(5) . ?
C25 C27 1.378(5) . ?
C25 N4 1.382(4) . ?
N3 Mg1 2.301(3) . ?
N4 C26 1.343(4) . ?
N5 C26 1.339(5) . ?
N5 C27 1.374(5) . ?
C1 N2 1.367(4) . ?
C1 C10 1.401(5) . ?
C1 C2 1.461(5) . ?
C2 C3 1.350(5) . ?
C3 C4 1.454(4) . ?
C4 N2 1.375(4) . ?
C4 C5 1.410(5) . ?
C5 C6 1.426(4) . ?
C5 C11 1.496(5) . ?
C6 N1 1.370(4) . ?
C6 C7 1.449(5) . ?
C7 C8 1.346(5) . ?
C8 C9 1.446(5) . ?
C9 N1 1.378(4) . ?
C9 C10 1.405(5) 2_577 ?
C10 C17 1.510(5) . ?
C11 C16 1.396(5) . ?
C11 C12 1.419(5) . ?
C12 C13 1.371(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.382(5) . ?
C14 Cl1 1.736(4) . ?
C15 C16 1.384(5) . ?
C17 C18 1.385(5) . ?
C17 C22 1.387(5) . ?
C20 C21 1.380(5) . ?
C20 Cl2 1.751(3) . ?
C21 C22 1.399(5) . ?
N1 Mg1 2.078(3) . ?
N2 Mg1 2.080(3) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.522 -0.022 709 223 ' '
