Magnesiovesuvianite, Ca19Mg(Al,Mg)12Si18O69(OH)9, a new vesuvianite-group mineral
Taras L. Panikorovskii; Vladimir V. Shilovskikh; Evgenia Yu. Avdontseva; Andrey A. Zolotarev; Vladimir Yu. Karpenko; Anton S. Mazur; Victor N. Yakovenchuk; Ayya V. Bazai; Sergey V. Krivovichev; Igor V. Pekov; Journal of GeoSciences 62 (2017) 25–36; doi:10.3190/jgeosci.229

data_1566260
_publ_section_title
;
 Magnesiovesuvianite, Ca19Mg(Al,Mg)12Si18O69(OH)9, a new vesuvianite-group
 mineral
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              25
_journal_page_last               36
_journal_paper_doi               10.3190/jgeosci.229
_journal_volume                  62
_journal_year                    2017
_chemical_formula_moiety         '0.5(Al24 Ca38 Mg2 O156 Si35.67)'
_chemical_formula_sum            'Al12 Ca19 Mg O78 Si17.83'
_chemical_formula_weight         2858.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5362(2)
_cell_length_b                   15.5362(2)
_cell_length_c                   11.7960(3)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5370
_cell_measurement_theta_min      3.8990
_cell_volume                     2847.24(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega   -9.00   21.00   1.0000  250.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4917  -99.0000 -150.0000 30

  2 omega  -87.00   -1.00   1.0000  250.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4917  -57.0000  -90.0000 86
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0428676000
_diffrn_orient_matrix_UB_12      -0.0130887000
_diffrn_orient_matrix_UB_13      -0.0110340000
_diffrn_orient_matrix_UB_21      0.0115521000
_diffrn_orient_matrix_UB_22      -0.0433327000
_diffrn_orient_matrix_UB_23      0.0113953000
_diffrn_orient_matrix_UB_31      -0.0104919000
_diffrn_orient_matrix_UB_32      0.0059739000
_diffrn_orient_matrix_UB_33      0.0580428000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_density_meas      3.30
_exptl_crystal_density_method    'sink float'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2843
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+5.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3097
_reflns_number_total             3266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jgeosci.229_Magnesiovesuvianite.cif
_cod_data_source_block           magneiovesuvianite
_cod_original_cell_volume        2847.26(11)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1566260
_chemical_oxdiff_formula         'ni1 c34 h34 n8 o8 cl2'
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.515(2) 0.485(2)
2. Uiso/Uaniso restraints and constraints
Uanis(O8A) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0002
Uanis(O2B) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0002
Uanis(Y2B) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0002
Uanis(Y1B) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0002
Uanis(Y1A) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0002
3. Others
 Sof(X4B)=Sof(Y1A)=0.25*(1-FVAR(2))
 Sof(X4A)=Sof(Y1B)=0.25*FVAR(2)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'