Synthesis, Characterization, and Spectroscopic Investigation of New Iron(III) and Copper(II) Complexes of a Carboxylate Rich Ligand and Their Interaction with Carbohydrates in Aqueous Solution.
Stewart, Christopher D.; Arman, Hadi; Bawazir, Huda; Musie, Ghezai T.; Inorganic chemistry 53 (2014) 10974–10988; doi:10.1021/ic501351a

data_4341258
_publ_section_title
;
 Synthesis, Characterization, and Spectroscopic Investigation of New
 Iron(III) and Copper(II) Complexes of a Carboxylate Rich Ligand and Their
 Interaction with Carbohydrates in Aqueous Solution.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10974
_journal_page_last               10988
_journal_paper_doi               10.1021/ic501351a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C127 H106 Fe8 K11 N8 O72, 16(O0.50), 1.4(O)'
_chemical_formula_sum            'C127 H106 Fe8 K11 N8 O88.4'
_chemical_formula_weight         4035.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.884(7)
_cell_angle_beta                 103.814(7)
_cell_angle_gamma                96.178(7)
_cell_formula_units_Z            1
_cell_length_a                   11.4695(5)
_cell_length_b                   16.8686(8)
_cell_length_c                   22.9044(16)
_cell_measurement_reflns_used    24262
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     4240.4(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26293
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.380
_refine_diff_density_min         -3.255
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         15663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+35.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                12918
_reflns_number_total             15663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501351a_si_002.cif
_cod_data_source_block           cd1075b
_cod_depositor_comments
'Adding full bibliography for 4341258--4341259.cif.'
_cod_original_formula_sum        'C127 H106 Fe8 K11 N8 O88.40'
_cod_database_code               4341258