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_1548718
_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           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.8801(6)
_cell_length_b                   9.8801(6)
_cell_length_c                   9.2852(5)
_cell_measurement_reflns_used    6847
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.37
_cell_volume                     784.95(8)
_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 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6698
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.38
_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    2.55
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
 STOE XRED32 1.31
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.742
_exptl_crystal_description       fragment
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.69
_refine_ls_goodness_of_fit_ref   3.66
_refine_ls_number_constraints    9
_refine_ls_number_parameters     27
_refine_ls_number_reflns         384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.0045
_refine_ls_shift/su_mean         0.0016
_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          0.0451
_refine_ls_wR_factor_ref         0.0457
_reflns_d_resolution_high        0.731
_reflns_d_resolution_low         9.285
_reflns_number_gt                370
_reflns_number_total             384
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            710_2013_313_MOESM2_ESM.cif
_cod_data_source_block           I
_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     '-P 6;-2c'
_cod_database_code               1548718