Structure of sodium bis(N-methyl-iminodiacetato)iron(III): trans-meridional N-coordination in the solid state and in solution.
Meier, Roland; Molinier, Michel; Anson, Chris; Powell, Anne K.; Kallies, Bernd; van Eldik, Rudi; Dalton transactions (Cambridge, England : 2003)  (2006) 5506–5514; doi:10.1039/b605056e

data_7007439
_publ_section_title
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 Structure of sodium bis(N-methyl-iminodiacetato)iron(III):
 trans-meridional N-coordination in the solid state and in solution.
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_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5506
_journal_page_last               5514
_journal_paper_doi               10.1039/b605056e
_journal_year                    2006
_chemical_formula_sum            'C10 H20 Cl2 Fe N2 Na3 O19'
_chemical_formula_weight         668.00
_chemical_name_common
;Trisodium (bis(N-methyl-iminodiacetate)iron(iii))
diperchlorate trihydrate
;
_chemical_name_systematic
;
Trisodium [bis(N-methyl-iminodiacetate)iron(III)]
diperchlorate trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                96.561(10)
_cell_angle_beta                 96.066(14)
_cell_angle_gamma                91.311(9)
_cell_formula_units_Z            2
_cell_length_a                   10.2324(14)
_cell_length_b                   11.9903(10)
_cell_length_c                   9.9676(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      24.66
_cell_volume                     1207.4(3)
_computing_cell_refinement       'AFC7R Control Software (MSC, 1994)'
_computing_data_collection       'AFC7R Control Software (MSC, 1994)'
_computing_data_reduction        'TEXSAN 1.6 (MSC, 1996)'
_computing_molecular_graphics    'XP: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'XCIF: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'XL: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'XS: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0090
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0042(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.8243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                6154
_reflns_number_total             7009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605056e.txt
_cod_data_source_block           mida
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               7007439