Histamine-bound magnesium porphyrins: diverse coordination modes, inhibitory role in photodegradation of chlorophyll a and antioxidant activity
Choudhury, Abdul K.; Sarkar, Rudra; Bhuyan, Jagannath; Dalton Transactions  (2023) –; doi:10.1039/D3DT01309J

data_7713533
_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         'C49 H32 Br4 Mg N7'
_chemical_formula_sum            'C49 H32 Br4 Mg N7'
_chemical_formula_weight         1062.73
_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
;
2023-06-14 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                71.346(5)
_cell_angle_beta                 83.878(5)
_cell_angle_gamma                81.022(5)
_cell_formula_units_Z            2
_cell_length_a                   10.951(5)
_cell_length_b                   13.513(5)
_cell_length_c                   19.734(5)
_cell_measurement_reflns_used    57499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.070
_cell_measurement_theta_min      0.020
_cell_volume                     2727.9(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            57499
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.071
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         1.604
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       Block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.638
_exptl_transmission_factor_min   0.353
_platon_squeeze_details
;
;
_refine_diff_density_max         3.108
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5619
_reflns_number_total             9652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01309j2.cif
_cod_data_source_block           shelx_CCDC1
_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               7713533
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              85107