Synthesis, structure and magnetic properties of the one-dimensional chain compound {K[Fe(1,3,5-triazine-2,4,6-tricarboxylate)(H2O)2]·2H2O}\ιnfty
Galán-Mascarós, José-Ramón; Clemente-Juan, Juan-Modesto; Dunbar, Kim R.; Journal of the Chemical Society, Dalton Transactions  (2002) 2710–; doi:10.1039/b109585b

data_7011259
_publ_section_title
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 Synthesis, structure and magnetic properties of the one-dimensional
 chain compound
 {K[Fe(1,3,5-triazine-2,4,6-tricarboxylate)(H2O)2]&#x00B7;2H2O}\\infty
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2710
_journal_paper_doi               10.1039/b109585b
_journal_year                    2002
_chemical_formula_moiety
;
{K[Fe(1,3,5-triazine-2,4,6-tricarboxilate)(H2O)2]}.2H2O
;
_chemical_formula_sum            'C6 H8 Fe K N3 O10'
_chemical_formula_weight         377.1
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 106.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0800(14)
_cell_length_b                   8.828(2)
_cell_length_c                   10.299(2)
_cell_measurement_temperature    110(2)
_cell_volume                     618.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4749
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.617
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.000(2)
_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_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          3.479
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.2587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1191
_reflns_number_total             1475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109585b.txt
_cod_data_source_block
{K[Fe(1,3,5-triazine-2,4,6-tricarboxilate)(H2O)2]}.2H2O_(1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_formula_sum        'C6 H8 Fe1 K1 N3 O10'
_cod_database_code               7011259