#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:33:52 +0100 (vie 25 de mar de 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7053109
loop_
_publ_author_name
'Paredes-García, Verónica'
'Rojas, Ignacio'
'Madrid, Rosa'
'Vega, Andres'
'Navarro-Moratalla, Efrén'
'Cañón-Mancisidor, Walter'
'Spodine, Evgenia'
'Venegas-Yazigi, Diego'
_publ_section_title
;
 Structural and magnetic characterization of the tridimensional network
 [Fe(HCO2)3]n·nHCO2H
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2120
_journal_paper_doi               10.1039/c3nj00023k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'Fe (C H O2)3 6 (C H2 O2)'
_chemical_formula_sum            'C3 H3 Fe O6'
_chemical_formula_weight         190.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.2420(10)
_cell_length_b                   8.2420(10)
_cell_length_c                   22.569(4)
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.924
_cell_measurement_theta_min      3.376
_cell_volume                     1327.7(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0055
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            270
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SADABS (BRUKER)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.042
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0170
_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/[σ²(Fo²)+(0.0383P)²+1.0101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                264
_reflns_number_total             270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00023k.txt
_cod_data_source_block           r-3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (5 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7053109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.6667 0.3333 0.3333 0.0235(2) Uani 1 6 d S
O1 O 0.65881(14) 0.11594(14) 0.38745(4) 0.0383(3) Uani 1 1 d .
C1 C 0.7893(3) 0.1226(3) 0.4167 0.0325(4) Uani 1 2 d S
H1 H 0.9021 0.2355 0.4167 0.039 Uiso 1 2 calc SR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0237(3) 0.0237(3) 0.0232(3) 0.000 0.000 0.01183(13)
O1 0.0362(6) 0.0362(6) 0.0427(6) 0.0069(4) -0.0055(4) 0.0183(4)
C1 0.0319(7) 0.0319(7) 0.0360(9) -0.0005(4) 0.0005(4) 0.0176(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 90.72(4) 2_655 . y
O1 Fe1 O1 89.28(4) 2_655 31_655 y
O1 Fe1 O1 180.0 . 31_655 y
O1 Fe1 O1 90.72(4) 2_655 3_665 ?
O1 Fe1 O1 90.72(4) . 3_665 ?
O1 Fe1 O1 89.28(4) 31_655 3_665 ?
O1 Fe1 O1 180.0 2_655 32 ?
O1 Fe1 O1 89.28(4) . 32 ?
O1 Fe1 O1 90.72(4) 31_655 32 ?
O1 Fe1 O1 89.28(4) 3_665 32 ?
O1 Fe1 O1 89.28(4) 2_655 33_545 ?
O1 Fe1 O1 89.28(4) . 33_545 ?
O1 Fe1 O1 90.72(4) 31_655 33_545 ?
O1 Fe1 O1 180.0 3_665 33_545 ?
O1 Fe1 O1 90.72(4) 32 33_545 ?
Fe1 Fe1 Fe1 132.797(5) 10_545 1_565 ?
C1 O1 Fe1 127.12(11) . . y
O1 C1 O1 125.7(2) 10_545 . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.1425(10) 2_655 ?
Fe1 O1 2.1425(9) . y
Fe1 O1 2.1425(9) 31_655 ?
Fe1 O1 2.1425(9) 3_665 ?
Fe1 O1 2.1425(9) 32 ?
Fe1 O1 2.1425(9) 33_545 ?
O1 C1 1.239(3) . y
C1 O1 1.239(3) 10_545 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.001 0.000 0.250 75.2 25.3
2 -0.001 0.000 0.750 75.3 25.3
3 0.333 0.666 0.417 73.6 25.3
4 0.333 0.666 0.917 73.5 25.3
5 0.666 0.333 0.083 73.6 25.3
6 0.666 0.333 0.583 73.6 25.3
