Structural isomers of iron(III) N-methyl diethanolaminate as sol-gel precursors for iron-based oxide nanomaterials
Mishra, Shashank; Jeanneau, Erwann; Rolland, Marc; Daniele, Stephane; RSC Adv.  (2015) –; doi:10.1039/C5RA24627J

data_7223594
_publ_section_title
;
 Structural isomers of iron(III) N-methyl diethanolaminate as sol-gel
 precursors for iron-based oxide nanomaterials
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA24627J
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C30 H66 Fe4 N6 O12, 6(C H Cl3)'
_chemical_formula_sum            'C36 H72 Cl18 Fe4 N6 O12'
_chemical_formula_weight         1642.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2015-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                89.101(8)
_cell_angle_beta                 74.396(10)
_cell_angle_gamma                70.145(9)
_cell_formula_units_Z            1
_cell_length_a                   11.4770(12)
_cell_length_b                   11.4866(10)
_cell_length_c                   14.2984(16)
_cell_measurement_reflns_used    10120
_cell_measurement_temperature    100
_cell_volume                     1701.6(3)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford XCALIBUR'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24358
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'rediish brown'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7809
_refine_ls_number_restraints     514
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                4271
_reflns_number_total             7809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5ra24627j2.cif
_cod_data_source_block           smr83
_cod_database_code               7223594