Detection of hydroxyaromatics in a superior manner by a water soluble fluorescent iron-complex
Singh, Munendra Pal; Baruah, Jubaraj B.; Inorganica Chimica Acta 504 (2020) 119467–; doi:10.1016/j.ica.2020.119467

data_1565257
_publ_section_title
;
 Detection of hydroxyaromatics in a superior manner by a water soluble
 fluorescent iron-complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119467
_journal_paper_doi               10.1016/j.ica.2020.119467
_journal_volume                  504
_journal_year                    2020
_chemical_formula_sum            'C66 H50 Fe2 N12 O28'
_chemical_formula_weight         1570.88
_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-2014/7
_cell_angle_alpha                95.836(7)
_cell_angle_beta                 90.136(4)
_cell_angle_gamma                91.583(5)
_cell_formula_units_Z            1
_cell_length_a                   9.2055(3)
_cell_length_b                   12.3939(11)
_cell_length_c                   14.7103(11)
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.5550
_cell_measurement_theta_min      3.0450
_cell_volume                     1669.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11198
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.1815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4362
_reflns_number_total             5845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119467.cif
_cod_data_source_block           complex3
_cod_database_code               1565257
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70265
_shelx_hkl_checksum              38007