Towards a revisitation of vesuvianite-group nomenclature: the crystal structure of Ti-rich vesuvianite from Alchuri, Shigar Valley, Pakistan
Aksenov, Sergey M.; Chukanov, Nikita V.; Rusakov, Vyacheslav S.; Panikorovskii, Taras L.; Rastsvetaeva, Ramiza K.; Gainov, Ramil R.; Vagizov, Farit G.; Lyssenko, Konstantin A.; Belakovskiy, Dmitry I.; Acta Crystallographica Section B 72 (2016) 744–752; doi:10.1107/S2052520616010246

data_2107993
_publ_section_title
;
 Towards a revisitation of vesuvianite-group nomenclature: the crystal
 structure of Ti-rich vesuvianite from Alchuri, Shigar Valley, Pakistan
;
_journal_coeditor_code           BP5089
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              744
_journal_page_last               752
_journal_paper_doi               10.1107/S2052520616010246
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum
'Al7.62 Ca18.1 Fe2.55 Mg0.63 Na0.9 O78 Si18 Ti2.2'
_chemical_formula_weight         2968.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5326(2)
_cell_length_b                   15.5326(2)
_cell_length_c                   11.8040(2)
_cell_measurement_temperature    293
_cell_volume                     2847.85(7)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            498719
_diffrn_reflns_theta_full        62.83
_diffrn_reflns_theta_max         62.83
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.259
_exptl_crystal_density_diffrn    3.4604
_exptl_crystal_F_000             2938
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.89
_refine_ls_extinction_coef       96E2(9)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_number_constraints    30
_refine_ls_number_parameters     156
_refine_ls_number_reflns         11247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0476
_refine_ls_shift/su_mean         0.0115
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.002116F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                10270
_reflns_number_total             11247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bp5089sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2847.853
_cod_original_sg_symbol_Hall     '-P 4a;-2bc'
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               2107993
_cod_database_fobs_code 2107993