[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_7102164
_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_moiety         'C11 H14 Fe N2 O8 1-, Li 1+ 3(H2 O)'
_chemical_formula_sum            'C11 H20 Fe Li N2 O11'
_chemical_formula_weight         419.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'difmap except PART2 geom'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.888(2)
_cell_length_b                   10.284(3)
_cell_length_c                   17.782(5)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      3.00
_cell_volume                     1616.8(7)
_computing_cell_refinement
'P3/PC (Siemens Analytical X-Ray Instr., 1989)'
_computing_data_collection
'P3/PC (Siemens Analytical X-Ray Instr., 1989)'
_computing_data_reduction
'XDISK (Siemens Analytical X-Ray Instr. , 1989)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m/V'
_diffrn_measurement_method       'profile data from \w-scans'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5652
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        3.89
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A C T, Phillips, D C, Mathews F S, Acta Cryst. A24 (1968), 351-359.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3411
_reflns_number_total             4713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708437d.txt
_cod_data_source_block           LiFe(tmdta)3H2O_CCDC649049
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7102164