Study of the iron/trimesic acid system for the hydrothermal synthesis of hybrid materials
Myriam Riou-Cavellec; Catherine Albinet; Jean-Marc Grenèche; Gérard Férey; J. Mater. Chem. 11 () 3166–3171; doi:10.1039/b104495h

data_7204167
_publ_section_title
;
 Study of the iron/trimesic acid system for the hydrothermal synthesis
 of hybrid materials
;
_journal_issue                   12
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              3166
_journal_page_last               3171
_journal_paper_doi               10.1039/b104495h
_journal_volume                  11
_chemical_formula_sum            'C9 H15 Fe1.5 O12'
_chemical_formula_weight         398.99
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5592(4)
_cell_length_b                   12.9874(2)
_cell_length_c                   6.60310(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1396.14(4)
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4811
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.644
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_F_000             816
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(3)
_refine_ls_extinction_coef       0.0046(13)
_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   1.056
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_obs          0.0578
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+3.9578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1606
_refine_ls_wR_factor_obs         0.1540
_reflns_number_observed          2743
_reflns_number_total             2884
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104495h.txt
_cod_data_source_block           ca20sa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+3.9578P] 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^)+(0.1142P)^2^+3.9578P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C9 H15 Fe1.50 O12'
_cod_database_code               7204167