Synthesis and characterization of the crystal and magnetic structures and properties of the hydroxyfluorides Fe(OH)F and Co(OH)F.
Ben Yahia, Hamdi; Shikano, Masahiro; Tabuchi, Mitsuharu; Kobayashi, Hironori; Avdeev, Maxim; Tan, Thiam Teck; Liu, Samuel; Ling, Chris D.; Inorganic chemistry 53 (2014) 365–374; doi:10.1021/ic402294g

data_4337518
_publ_section_title
;
 Synthesis and characterization of the crystal and magnetic structures and
 properties of the hydroxyfluorides Fe(OH)F and Co(OH)F.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              365
_journal_page_last               374
_journal_paper_doi               10.1021/ic402294g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'F1 Fe1 H1 O1'
_chemical_formula_sum            'F Fe H O'
_chemical_formula_weight         91.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.471(3)
_cell_length_b                   3.2059(10)
_cell_length_c                   4.6977(14)
_cell_measurement_reflns_used    801
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      3.89
_cell_volume                     157.70(8)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       Multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            801
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    9.067
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.8676
_exptl_crystal_description       needle
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       390(70)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.14
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_reflns         202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                202
_reflns_number_total             212
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            ic402294g_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'F1 Fe1 H1 O1'
_cod_database_code               4337518