[FeIII(tmdta)]–twist-boat/half-chair conformer ratio reliably deduced from DFT-calculated Raman spectra.
Meier, Roland; Maigut, Joachim; Kallies, Bernd; Lehnert, Nicolai; Paulat, Florian; Heinemann, Frank W; Zahn, Gernot; Feth, Martin P; Krautscheid, Harald; van Eldik, Rudi; Chemical communications (Cambridge, England)  (2007) 3960–3962; doi:10.1039/b708437d

data_7102163
_publ_section_title
;
 [FeIII(tmdta)]--twist-boat/half-chair conformer ratio reliably deduced
 from DFT-calculated Raman spectra.
;
_journal_issue                   38
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3960
_journal_page_last               3962
_journal_paper_doi               10.1039/b708437d
_journal_year                    2007
_chemical_formula_structural     '[C(NH2)3][Fe(C11H14ON2O8)].2H2O'
_chemical_formula_sum            'C12 H24 Fe N5 O10'
_chemical_formula_weight         454.21
_chemical_name_common
'guanidinium trimethyldiaminetetracetatoferrate(iii) dihydrate'
_chemical_name_systematic
;
guanidinium trimethyldiaminetetracetatoferrate(III) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.060(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8188(4)
_cell_length_b                   10.6119(6)
_cell_length_c                   19.6967(12)
_cell_measurement_temperature    298(2)
_cell_volume                     1840.67(17)
_computing_cell_refinement       'Stoe STADI4 software'
_computing_data_collection       'Stoe STADI4 software'
_computing_data_reduction        'Stoe STADI4 software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe STADI4'
_diffrn_measurement_method       omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4445
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.6017
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   'via psi scans'
_exptl_absorpt_process_details   '20 reflections used'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod fragment'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.64
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0150(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   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0540P)^2^+0.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                4134
_reflns_number_total             4445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708437d.txt
_cod_data_source_block           C(NH2)3Fe(tmdta)x2H2O_CCDC649048
_cod_original_sg_symbol_H-M      'P 1 2(1)/c 1'
_cod_database_code               7102163