Molecular Iron(III) Phosphonates: Synthesis, Structure, Magnetism, and Mössbauer Studies.
Goura, Joydeb; Bag, Prasenjit; Mereacre, Valeriu; Powell, Annie K.; Chandrasekhar, Vadapalli; Inorganic chemistry 53 (2014) 8147–; doi:10.1021/ic5012154

data_4340484
_publ_section_title
;
 Molecular Iron(III) Phosphonates: Synthesis, Structure, Magnetism, and
 M\"ossbauer Studies.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8147
_journal_paper_doi               10.1021/ic5012154
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C111 H108 Cl9 Fe5 N17 O20 P3'
_chemical_formula_sum            'C111 H108 Cl9 Fe5 N17 O20 P3'
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_chemical_name_systematic
; 
 ? 
;
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20904
_diffrn_reflns_theta_full        25.03
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_diffrn_reflns_theta_min         4.12
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            brown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1381
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0501
_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/[\s^2^(Fo^2^)+(0.0690P)^2^+4.9385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                12805
_reflns_number_total             14389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5012154_si_001.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4340483--4340484.cif.
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4340484