Trabzonite, Ca4[Si3O9(OH)]OH: crystal structure, revised formula, new occurrence and relation to killalaite
Armbruster, T.; Lazic, B.; Galuskina, I. O.; Galuskin, E. V.; Gnos, E.; Marzec, K. M.; Gazeev, V. M.; Mineralogical Magazine 76 (2012) 455–472; doi:10.1180/minmag.2012.076.3.02

data_9014240
_publ_section_title
;
Trabzonite, Ca4[Si3O9(OH)]OH: crystal structure, revised formula, 
new occurrence and relation to killalaite
;
_journal_issue                   3
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              455
_journal_page_last               472
_journal_paper_doi               10.1180/minmag.2012.076.3.02
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Ikizdere, Turkey'
_chemical_formula_sum            'Ca4 H2 O11 Si3'
_chemical_formula_weight         406.61
_chemical_name_mineral           trabzonite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5805(17)
_cell_length_b                   10.3240(8)
_cell_length_c                   9.1053(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1934.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_database_code_amcsd             0018996
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11321
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.653
_exptl_crystal_density_diffrn    2.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.23(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                2410
_reflns_number_total             2899
_reflns_threshold_expression     >2\s(I)
_cod_database_code               9014240