Aravaite, Ba~2~Ca~18~(SiO~4~)~6~(PO~4~)~3~(CO~3~)F~3~O: modular structure and disorder of a new mineral with single and triple antiperovskite layers
Krüger, Biljana; Krüger, Hannes; Galuskin, Evgeny V.; Galuskina, Irina O.; Vapnik, Yevgeny; Olieric, Vincent; Pauluhn, Anuschka; Acta Crystallographica Section B 74 (2018) 492–501; doi:10.1107/S2052520618012271

data_2108349
_publ_section_title
;
 Aravaite, Ba~2~Ca~18~(SiO~4~)~6~(PO~4~)~3~(CO~3~)F~3~O: modular structure
 and disorder of a new mineral with single and triple antiperovskite
 layers
;
_journal_coeditor_code           LO5031SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              492
_journal_page_last               501
_journal_paper_doi               10.1107/S2052520618012271
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source
'in spurrite rocks, Hatrurim Complex, Negev Desert, Israel'
_chemical_formula_sum
'C0.919 Ba2 Ca17.621 F3.462 Na0.379 O39.7 P2.96 Si6'
_chemical_formula_weight         1961.8
_chemical_name_mineral           aravaite
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.12550(11)
_cell_length_b                   7.12550(11)
_cell_length_c                   66.2902(13)
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.0270
_cell_measurement_theta_min      2.7690
_cell_volume                     2914.81(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection
;
 Wojdyla, J. A.; Kaminski, J. W.; Panepucci, E.; Ebner, S.; Wang, X.;
 Gabadinho, J. & Wang, M. 
 DA+ data acquisition and analysis software at the Swiss Light Source 
 macromolecular crystallography beamlines 
 Journal of Synchroton Radiation, 2018, 25
 doi:10.1107/S1600577517014503
;
_computing_data_reduction
;
 XDS Version 2016-11-01
 Kabsch, W. 
 Integration, scaling, space-group assignment and post refinement 
 Acta Crystallographica, 2010, D66, 133-144
;
_computing_molecular_graphics    'Vesta 3'
_computing_structure_refinement  'Jana2006 Version: 6/5/2017'
_computing_structure_solution    'SIR2004, Burla et al. 2005'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'hybrid pixel CMOS'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            PILATUS2M-F
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_details
;
 Swiss Light Source, Paul Scherrer Insitute, Villigen, Switzerland
 Beamline X06DA (PXIII)
 single omega-scan
 1800 frames, detector distance = 120 mm
 Detector threshold setting 8750 eV
 oscillation 0.1 deg, 0.1 sec exposure
 vertical detector offset 67 mm
;
_diffrn_measurement_device       'multi-axis goniometer'
_diffrn_measurement_device_type  PRIGo
_diffrn_measurement_method       '\f scans'
_diffrn_measurement_specimen_support litho-loop
_diffrn_radiation_monochromator
;Bartels Monochromator with dual channel cut crystals (DCCM) 
 in (+--+) geometry
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SLS super-bending magnet 2.9T, X06DA'
_diffrn_radiation_wavelength     0.70848
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_number            5677
_diffrn_reflns_reduction_process
;
 XDS Version 2016-11-01
 Kabsch, W. 
 Integration, scaling, space-group assignment and post refinement 
 Acta Crystallographica, 2010, D66, 133-144
;
_diffrn_reflns_theta_full        30.7
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         0.92
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XDS Version 2016-11-01
 Kabsch, W. 
 Integration, scaling, space-group assignment and post refinement 
 Acta Crystallographica, 2010, D66, 133-144
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.3529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2854
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         12.08
_refine_diff_density_min         -2.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.81
_refine_ls_goodness_of_fit_ref   3.60
_refine_ls_number_constraints    0
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.0486
_refine_ls_shift/su_mean         0.0039
_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          0.1829
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                1145
_reflns_number_total             1291
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lo5031sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2914.81(8)
_cod_original_sg_symbol_Hall     '-R 3;-2'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2108349
_cod_database_fobs_code 2108349