Compositional Variation and Crystal-Chemical Characterization of a Watermelon Variety of Tourmaline from Anjanabonoina, Central Madagascar
Rizzo, Floriana; Bosi, Ferdinando; Tempesta, Gioacchino; Agrosì, Giovanna; Crystals 13 (2023) 1290–; doi:10.3390/cryst13081290

data_1569815
_publ_section_title
;
 Compositional Variation and Crystal-Chemical Characterization of a
 Watermelon Variety of Tourmaline from Anjanabonoina, Central Madagascar
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              1290
_journal_paper_doi               10.3390/cryst13081290
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum
'Al24.24 B10.53 Ca0.74 F0.2 H10.08 Li2.27 Mn0.49 Na1.26 Oi93 Si16.47'
_chemical_formula_weight         2833.64
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   15.8345(2)
_cell_length_b                   15.8345(2)
_cell_length_c                   7.10390(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1542.54(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.581
_diffrn_reflns_theta_min         2.573
_exptl_absorpt_coefficient_mu    1.060
_exptl_crystal_density_diffrn    3.050
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(4)
_refine_ls_extinction_coef       0.0055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0160P)^2^+2.2218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0403
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                1845
_reflns_number_total             1851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            m1rvc_a.cif
_cod_data_source_block           m1rvc_a
_cod_original_formula_sum
'H10.08 Al24.24 B10.53 Ca0.74 F0.20 Li2.27 Mn0.49 Na1.26 Oi93 Si16.47'
_cod_database_code               1569815
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.749
_shelxl_version_number           2013-4
_shelx_res_checksum              59731
_shelx_hkl_checksum              42450