Nanoscale Two-Dimensional FeII- and CoII-Based Metal–Organic Frameworks of Porphyrin Ligand for the Photodynamic Therapy of Breast Cancer
Li, Qing; Xu, Bo-Wei; Zou, Yi-Ming; Niu, Ru-Jie; Chen, Jin-Xiang; Zhang, Wen-Hua; Young, David James.; Molecules 28 (2023) 2125–; doi:10.3390/molecules28052125

data_1568608
_publ_section_title
;
 Nanoscale Two-Dimensional FeII- and CoII-Based Metal--Organic Frameworks
 of Porphyrin Ligand for the Photodynamic Therapy of Breast Cancer
;
_journal_issue                   5
_journal_name_full               Molecules
_journal_page_first              2125
_journal_paper_doi               10.3390/molecules28052125
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C44 H32 Fe N8 O4'
_chemical_formula_sum            'C44 H32 Fe N8 O4'
_chemical_formula_weight         792.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-01-16 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3415(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8772(4)
_cell_length_b                   9.1364(3)
_cell_length_c                   20.2948(7)
_cell_measurement_reflns_used    7753
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      60.59
_cell_measurement_theta_min      4.64
_cell_volume                     1782.02(11)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.651
_diffrn_reflns_theta_min         3.895
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.1550
_exptl_absorpt_correction_T_min  0.0664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0533
_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/[\s^2^(Fo^2^)+(0.1218P)^2^+0.3618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3254
_reflns_number_total             4087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            FE-THPP.cif
_cod_data_source_block           FE-THPP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568608
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              64427
_shelx_hkl_checksum              22605