Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)
Lazic, Biljana; Armbruster, Thomas; Chopin, Christian; Grew, Edward S.; Baronnet, Alain; Palatinus, Lukas; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 70 (2014) 243–258; doi:10.1107/S2052520613031247

data_2310761
_publ_section_title
;
 Superspace description of wagnerite-group minerals
 (Mg,Fe,Mn)2(PO4)(F,OH)
;
_journal_coden_ASTM              ACSBDA
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              243
_journal_page_last               258
_journal_paper_doi               10.1107/S2052520613031247
_journal_volume                  70
_journal_year                    2014
_chemical_compound_source        'Webing, Austria'
_chemical_formula_analytical     'F1 Mg1.98 Mn0.02 O4 P1'
_chemical_formula_sum            'F Fe0 Mg2 O4 P'
_chemical_formula_weight         162.6
_chemical_name_mineral           wagnerite
_space_group_IT_number           15
_space_group_ssg_name            C2/c(0\b0)s0
_symmetry_cell_setting           monoclinic
_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                 117.5985(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7633(4)
_cell_length_b                   6.3282(2)
_cell_length_c                   9.6350(3)
_cell_measurement_temperature    293
_cell_modulation_dimension       1
_cell_volume                     689.66(4)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_publication_material  'JANA2006(Pertricek,Dusek & Palatinus 2006)'
_computing_structure_refinement  'JANA2006(Pertricek,Dusek & Palatinus 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.75
_diffrn_measured_fraction_theta_max 0.74
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support fiber
_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  0.0092
_diffrn_reflns_av_sigmaI/netI    0.0074
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12149
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        19.73
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.1306
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.04
_refine_ls_goodness_of_fit_ref   2.01
_refine_ls_number_constraints    2
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.0031
_refine_ls_shift/su_mean         0.0006
_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          0.0544
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                2999
_reflns_number_total             3160
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5018sup1.cif
_cod_data_source_block           2b
_cod_original_formula_sum        'F1 Fe0 Mg2 O4 P1'
_cod_database_code               2310761
_publcif_datablock.id            {fd35d8f4-79ab-4b15-81b1-af1020d33b83}
_jana_cell_commen_supercell_matrix_1_1 1
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 2
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0.125