From structure topology to chemical composition. XIV. Titanium silicates: refinement of the crystal structure and revision of the chemical formula of mosandrite, (Ca~3~REE)[(H~2~O)~2~Ca~0.5\σquare 0.5~]Ti(Si~2~O~7~)2~(OH)~2~(H~2~O)~2~, a Group-I mineral from the Saga mine, Morje, Porsgrunn, Norway
Sokolova, E.; Hawthorne, F. C.; Mineralogical Magazine 77 (2013) 2753–2771; doi:10.1180/minmag.2013.077.6.05

data_1519938
_publ_contact_author_address
;Dept. of Geological Sciences
University of Manitoba
Winnipeg, Manitoba R3T 2N2 Canada
;
_publ_contact_author_email       elena_sokolova@umanitoba.ca
_publ_contact_author_fax         12044747623
_publ_contact_author_name        'Elena Sokolova'
_publ_contact_author_phone       12044748252
_publ_section_title
;
 From structure topology to chemical composition. XIV. Titanium silicates:
 refinement of the crystal structure and revision of the chemical formula
 of mosandrite, (Ca~3~REE)[(H~2~O)~2~Ca~0.5\\square
 0.5~]Ti(Si~2~O~7~)2~(OH)~2~(H~2~O)~2~, a Group-I mineral from the Saga
 mine, Morje, Porsgrunn, Norway
;
_journal_issue                   6
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2753
_journal_page_last               2771
_journal_paper_doi               10.1180/minmag.2013.077.6.05
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source
;
Saga mine, Morje, Porsgrunn, Norway
;
_chemical_formula_moiety         'H10 Ca3.5 Ce1 O20 Si4 Ti1'
_chemical_formula_sum            'Ca3.5 Ce H10 O20 Si4 Ti'
_chemical_formula_weight         774.45
_chemical_name_common            mosandrite
_chemical_name_mineral           mosandrite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4226(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4222(3)
_cell_length_b                   5.6178(2)
_cell_length_c                   18.7232(7)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.20
_cell_volume                     765.23(5)
_computing_cell_refinement       'SAINT version 6.45'
_computing_data_collection       'SMART,version 5.625'
_computing_data_reduction        'SAINT version 6.45'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 CCD'
_diffrn_measurement_method       \\w
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    5.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752.7
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1412
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          1.198
_refine_ls_shift/su_mean         0.108
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+2.9212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                1347
_reflns_number_total             1412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mosandrite.cif
_cod_data_source_block           mosandrite
_cod_original_formula_sum        'H10 Ca3.5 Ce1 O20 Si4 Ti1'
_cod_database_code               1519938
_cod_database_fobs_code          1519938