Hydrothermal Synthesis of the Oxofluoride FeSbO2F2-An Anti-ferromagnetic Spin S = 5/2 Compound.
Ali, Sk Imran; Kremer, Reinhard K.; Johnsson, Mats; Inorganic chemistry 56 (2017) 4663–4668; doi:10.1021/acs.inorgchem.7b00301

data_4345788
_publ_section_title
;
 Hydrothermal Synthesis of the Oxofluoride FeSbO2F2-An Anti-ferromagnetic
 Spin S = 5/2 Compound.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4663
_journal_page_last               4668
_journal_paper_doi               10.1021/acs.inorgchem.7b00301
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'F2 Fe O2 Sb'
_chemical_formula_weight         247.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.897(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9129(15)
_cell_length_b                   4.9605(5)
_cell_length_c                   5.5000(6)
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    293
_cell_measurement_theta_max      37.07
_cell_measurement_theta_min      3.52
_cell_volume                     315.50(6)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker AXS area detector'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3970
_diffrn_reflns_theta_full        37.15
_diffrn_reflns_theta_max         37.15
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    13.031
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs-2014
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    5.2124
_exptl_crystal_description       Red-color
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.78
_refine_diff_density_min         -2.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.73
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_number_constraints    0
_refine_ls_number_parameters     30
_refine_ls_number_reflns         657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                572
_reflns_number_total             657
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic7b00301_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'F2 Fe1 O2 Sb1'
_cod_database_code               4345788