Synthesis and characterization of the crystal structure and magnetic properties of the hydroxyfluoride MnF(2-x)(OH)x (x ~ 0.8).
Ben Yahia, Hamdi; Shikano, Masahiro; Kobayashi, Hironori; Avdeev, Maxim; Liu, Samuel; Ling, Chris D.; Physical chemistry chemical physics : PCCP 15 (2013) 13061–13069; doi:10.1039/c3cp50740h

data_7211288
_publ_section_title
;
 Synthesis and characterization of the crystal structure and magnetic
 properties of the hydroxyfluoride MnF(2-x)(OH)x (x ~ 0.8).
;
_journal_issue                   31
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13061
_journal_page_last               13069
_journal_paper_doi               10.1039/c3cp50740h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'F1.159 H0.841 Mn1 O0.841'
_chemical_formula_sum            'F1.159 H0.841 Mn O0.841'
_chemical_formula_weight         91.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      34
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7127(18)
_cell_length_b                   5.203(2)
_cell_length_c                   3.2439(13)
_cell_measurement_reflns_used    588
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      5.84
_cell_volume                     79.54(5)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.1174
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            588
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         5.84
_exptl_absorpt_coefficient_mu    7.814
_exptl_absorpt_correction_T_max  0.7647
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    3.81
_exptl_crystal_F_000             86
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.49
_refine_ls_abs_structure_details
'  62 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_coef       900(400)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.15
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    1
_refine_ls_number_parameters     18
_refine_ls_number_reflns         157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                157
_reflns_number_total             181
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            c3cp50740h.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '     P 2 -2n'
_cod_original_formula_sum        'F1.159 H0.841 Mn1 O0.841'
_cod_database_code               7211288