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_1519934
_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_formula_sum            'Ca3.22 H2 O8 Si2'
_chemical_formula_weight         315.45
_chemical_name_mineral           killalaite
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.692(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   6.824(5)
_cell_length_b                   15.465(5)
_cell_length_c                   6.839(5)
_cell_measurement_temperature    293(2)
_cell_volume                     715.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_database_code_amcsd             0018997
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4987
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.819
_exptl_crystal_density_diffrn    2.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             634
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2035
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0761
_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^)+(0.1329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                1460
_reflns_number_total             2035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            455-Killalaite.cif
_cod_data_source_block           killalaite_mp
_cod_original_formula_sum        'H2 Ca3.22 O8 Si2'
_cod_database_code               1519934