Manganoan rockbridgeite Fe~4.32~Mn~0.62~Zn~0.06~(PO~4~)~3~(OH)~5~: structure analysis and ^57^Fe Mössbauer spectroscopy
Redhammer, Günther J.; Roth, Georg; Tippelt, Gerold; Bernroider, Manfred; Lottermoser, Werner; Amthauer, Georg; Hochleitner, Rupert; Acta Crystallographica Section C 62 (2006) i24–i28; doi:10.1107/S0108270106002472

data_2014325
_publ_section_title
;
 Manganoan rockbridgeite Fe~4.32~Mn~0.62~Zn~0.06~(PO~4~)~3~(OH)~5~:
 structure analysis and ^57^Fe M\"ossbauer spectroscopy
;
_journal_coeditor_code           FA1177
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i24
_journal_page_last               i28
_journal_paper_doi               10.1107/S0108270106002472
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        'Hagendorf pegmatite, Bavaria, Germany'
_chemical_formula_analytical
'(Ca0.05 Na0.06) , (Fe4.36 Mn0.61 Zn0.06) , (PO4)3 , (OH)5'
_chemical_formula_iupac          'Fe4.32 Mn0.62 Zn0.06 (P O4)3 (O H)5'
_chemical_formula_moiety         '(Fe4.32 Mn0.62 Zn0.06) , (PO4)3 , (OH)5'
_chemical_formula_sum            'Fe4.32 H5 Mn0.62 O17 P3 Zn0.06'
_chemical_formula_weight         649.19
_chemical_name_mineral           Frondelite
_chemical_name_systematic
;
iron manganese zinc tris(phosphate) pentahydroxide
;
_space_group_crystal_system      orthorhombic
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1761(4)
_cell_length_b                   13.9774(11)
_cell_length_c                   16.8689(14)
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.41
_cell_volume                     1220.44(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Version 1.70.00; Farrugia 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_database_code_amcsd             0017679
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       three-circle-diffractometer
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9119
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.27
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using X-SHAPE and X-RED (Stoe & Cie 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    3.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1254.5
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.805
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^+14.5365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                767
_reflns_number_total             801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1177.cif
_cod_data_source_block           I
_cod_database_code               2014325
_cod_database_fobs_code          2014325