Pb~2~Fe~2~Ge~2~O~9~, the Germanate Analogue of the Silicate Mineral Melanotekite
Barbier, J; Levy, D; Acta Crystallographica Section C 54 (1998) 2–5; doi:10.1107/S0108270197012687

data_1008828
_publ_section_title
;
 Pb~2~Fe~2~Ge~2~O~9~, the Germanate Analogue of the Silicate Mineral
 Melanotekite
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2
_journal_page_last               5
_journal_paper_doi               10.1107/S0108270197012687
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'Pb2.01 Fe1.82 Ge2.07 Mg0.11 O8.99'
_chemical_formula_structural     'Pb2 Fe1.78 Ge2.11 Mg0.11 O9'
_chemical_formula_sum            'Fe1.78 Ge2.11 Mg0.11 O9 Pb2'
_chemical_formula_weight         813.67
_chemical_name_systematic
'dilead(II) diiron(III) digermanium(IV) oxide'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1486(14)
_cell_length_b                   11.163(2)
_cell_length_c                   10.145(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.74
_cell_measurement_theta_min      7.35
_cell_volume                     809.6(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/XP (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4579
_diffrn_reflns_theta_max         35.10
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    28.331
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    6.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       '(\=110) plate'
_exptl_crystal_F_000             1405
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.018
_refine_diff_density_min         -4.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.926
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     81
_refine_ls_number_reflns         3665
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.0258P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                2341
_reflns_number_total             3667
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            ta1174.cif
_cod_data_source_block           Pb2Fe2Ge2O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        809.6
_cod_original_formula_sum        'Fe1.78 Ge2.11 Mg.11 O9 Pb2'
_cod_database_code               1008828