Benzoic hydroxamate-based iron complexes as model compounds for humic substances: synthesis, characterization and algal growth experiments
Orlowska, Ewelina; Roller, Alexander; Wiesinger, Hubert; Pignitter, Marc; Jirsa, Franz; Krachler, Regina; Kandioller, Wolfgang; Keppler, Bernhard K.; RSC Advances 6 (2016) 40238–; doi:10.1039/C5RA25256C

data_7236029
_publ_section_title
;
 Benzoic hydroxamate-based iron complexes as model compounds for humic
 substances: synthesis, characterization and algal growth experiments
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              40238
_journal_paper_doi               10.1039/C5RA25256C
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C27 H30 Fe N3 O9, 2(H2 O)'
_chemical_formula_sum            'C27 H34 Fe N3 O11'
_chemical_formula_weight         632.42
_chemical_name_common            '[Fe(p-hydrocoumaric hydroxamate)3]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.5149(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9200(7)
_cell_length_b                   11.6967(5)
_cell_length_c                   15.9254(6)
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.055
_cell_measurement_theta_min      2.643
_cell_volume                     2870.8(2)
_computing_cell_refinement       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100539
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.090
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0913 before and 0.0511 after correction. 
The Ratio of minimum to maximum transmission is 0.9361. 
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0327P)^2^+5.2426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5034
_reflns_number_total             5251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra25256c2.cif
_cod_data_source_block           ewor658_P21n
_cod_database_code               7236029
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.859
_shelx_res_checksum              17748