A Solid−Gas Route to Polymorph Conversion in Crystalline [FeII(η5-C5H4COOH)2]. A Diffraction and Solid-State NMR Study
Braga, Dario; Grepioni, Fabrizia; Polito, Marco; Chierotti, Michele R.; Ellena, Silvano; Gobetto, Roberto; Organometallics 25 (2006) 4627–; doi:10.1021/om060468w

data_4074214
_publ_section_title
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 A Solid&#x2212;Gas Route to Polymorph Conversion in Crystalline
 [FeII(\h5-C5H4COOH)2]. A Diffraction and Solid-State NMR Study
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4627
_journal_paper_doi               10.1021/om060468w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C12 H8 Fe O4, 2(C2 H8 N)'
_chemical_formula_sum            'C16 H24 Fe N2 O4'
_chemical_formula_weight         364.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.453(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.474(4)
_cell_length_b                   7.7710(10)
_cell_length_c                   10.4850(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1725.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3070
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                1025
_reflns_number_total             1526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060468wsi20060529_042015.cif
_cod_data_source_block           c2c
_cod_depositor_comments
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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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4074214