Crystal structure refinements of tetragonal (OH,F)-rich spessartine and henritermierite garnets
Antao, Sytle M.; Cruickshank, Laura A.; Acta Crystallographica Section B 74 (2018) 104–114; doi:10.1107/S2052520617018248

data_2108216
_publ_section_title
;
 Crystal structure refinements of tetragonal (OH,F)-rich spessartine and
 henritermierite garnets
;
_journal_coeditor_code           PS5068SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              104
_journal_page_last               114
_journal_paper_doi               10.1107/S2052520617018248
_journal_volume                  74
_journal_year                    2018
_chemical_formula_sum            'Al0.48 Ca24 H32 Mn15.52 O96 Si16.19'
_chemical_formula_weight         3850.57
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-11-14T11:54:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.4908(2)
_cell_length_b                   12.4908(2)
_cell_length_c                   11.9092(2)
_cell_measurement_reflns_used    8993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.27
_cell_measurement_theta_min      3.26
_cell_measurement_wavelength     0.71073
_cell_volume                     1858.07(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17620
_diffrn_reflns_theta_full        39.98
_diffrn_reflns_theta_max         39.98
_diffrn_reflns_theta_min         4.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'not given'
_exptl_crystal_F_000             1901
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.44
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+1.1450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                1340
_reflns_number_total             1401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ps5068sup1.cif
_cod_data_source_block           henritermierite
_cod_original_sg_symbol_Hall     'I 41/a c d'
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'H32 Al0.48 Ca24 Mn15.52 O96 Si16.19'
_cod_database_code               2108216
_cod_database_fobs_code 2108216