Synthesis, Structure, and Mössbauer Study of [Fe(H2O)2(C9O6H4)].H2O: A Two-Dimensional Iron(II) Trimellitate (MIL-67)
Myriam Riou-Cavellec; Cédric Lesaint; Marc Noguès; Jean-Marc Grenèche; Gérard Férey; Inorganic Chemistry 42 (2003) 5669–5674; doi:10.1021/ic020715y

data_4314121
_publ_section_title
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 Synthesis, Structure, and M\"ossbauer Study of [Fe(H2O)2(C9O6H4)].H2O: A
 Two-Dimensional Iron(II) Trimellitate (MIL-67)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5669
_journal_page_last               5674
_journal_paper_doi               10.1021/ic020715y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C9 H10 Fe O9'
_chemical_formula_weight         318.02
_chemical_name_common            MIL-67
_chemical_name_systematic
;
  ?
;
_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
_cell_angle_alpha                78.7580(10)
_cell_angle_beta                 89.542(2)
_cell_angle_gamma                65.1970(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9671(2)
_cell_length_b                   7.3089(3)
_cell_length_c                   12.5097(3)
_cell_measurement_temperature    293(2)
_cell_volume                     565.21(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3913
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.377
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             324
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0000(36)
_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_all   0.952
_refine_ls_goodness_of_fit_obs   0.974
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_restrained_S_obs      0.974
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         -0.421
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.2821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1045
_refine_ls_wR_factor_obs         0.0976
_reflns_number_observed          2335
_reflns_number_total             2773
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020715y.cif
_cod_data_source_block           cl039sa
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.2821P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.2821P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4314121