Structural investigations of the two polymorphs of synthetic Fe-cordierite and Raman spectroscopy of hexagonal Fe-cordierite
Udo Haefeker; Reinhard Kaindl; Peter Tropper; Hannes Kruger; Volker Kahlenberg; Maria Orlova; Mineralogy and Petrology 108 (2014) 469–478; doi:10.1007/s00710-013-0313-3

data_1548717
_publ_section_title
;
 Structural investigations of the two polymorphs of synthetic
 Fe-cordierite and Raman spectroscopy of hexagonal Fe-cordierite
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              469
_journal_page_last               478
_journal_paper_doi               10.1007/s00710-013-0313-3
_journal_volume                  108
_journal_year                    2014
_chemical_absolute_configuration .
_chemical_formula_sum            'Al4 Fe2 O18 Si5'
_chemical_formula_weight         648
_space_group_IT_number           66
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2306(2)
_cell_length_b                   9.82390(10)
_cell_length_c                   9.28920(10)
_cell_measurement_temperature    298
_cell_volume                     1572.40(3)
_diffrn_ambient_temperature      298
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_details      ' 360 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_specimen_support fibre
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7043
_diffrn_reflns_reduction_process
;
 STOE X-AREA/INTEGRATE 1.39
;
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         2.37
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.54
_exptl_absorpt_correction_T_max  0.8499
_exptl_absorpt_correction_T_min  0.7671
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
 STOE XRED32 1.31
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.7365
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.95
_refine_ls_goodness_of_fit_ref   2.89
_refine_ls_number_constraints    0
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.0188
_refine_ls_shift/su_mean         0.0051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                1052
_reflns_number_total             1123
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            710_2013_313_MOESM1_ESM.cif
_cod_data_source_block           Orthorh-Fe2Al4Si5O18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     '-C -2xc;-2yc;-2z'
_cod_database_code               1548717