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_1569813
_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
'Al8.08 B3.51 Ca0.25 F0.07 H3.36 Li0.76 Mn0.16 Na0.42 Oi31 Si5.49'
_chemical_formula_weight         944.55
_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            3
_cell_length_a                   15.8313(2)
_cell_length_b                   15.8313(2)
_cell_length_c                   7.10400(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1541.94(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.490
_diffrn_reflns_theta_min         3.230
_exptl_absorpt_coefficient_mu    1.060
_exptl_crystal_density_diffrn    3.052
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(4)
_refine_ls_extinction_coef       0.0020(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   1.121
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+1.5706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0409
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                1709
_reflns_number_total             1733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            m1cr_a.cif
_cod_data_source_block           m1cr_a
_cod_original_formula_sum
'H3.36 Al8.08 B3.51 Ca0.25 F0.07 Li0.76 Mn0.16 Na0.42 Oi31 Si5.49'
_cod_database_code               1569813
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.857
_shelxl_version_number           2013-4
_shelx_res_checksum              838
_shelx_hkl_checksum              17594