An organically templated iron sulfate with a distorted Kagome lattice exhibiting unusual magnetic properties
Paul, Geo; Choudhury, Amitava; Rao, C. N. R.; Chemical Communications  (2002) 1904–; doi:10.1039/b204615f

data_7114488
_publ_section_title
;
 An organically templated iron sulfate with a distorted Kagome lattice
 exhibiting unusual magnetic properties
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1904
_journal_paper_doi               10.1039/b204615f
_journal_year                    2002
_chemical_formula_sum            'C6 H22 F6 Fe3 N4 O8 S2'
_chemical_formula_weight         623.95
_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                114.981(2)
_cell_angle_beta                 92.838(2)
_cell_angle_gamma                91.614(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4013(5)
_cell_length_b                   11.0392(7)
_cell_length_c                   12.0779(8)
_cell_measurement_reflns_used    2062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.00
_cell_volume                     892.09(10)
_computing_cell_refinement       SAINT(Siemens,1996)
_computing_data_collection       SMART(Siemens,1996)
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL v5.0'
_computing_publication_material  'SHELXTL v5.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD-diffractometer'
_diffrn_measurement_method       \W
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3678
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.750
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.736491
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_description       Plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.1618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_obs         0.1059
_reflns_number_observed          1842
_reflns_number_total             2496
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204615f.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.1618P] 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^)+(0.0525P)^2^+1.1618P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114488