Molybdophyllite: crystal chemistry, crystal structure, OD character and modular relationships with britvinite
Kolitsch, U.; Merlino, S.; Holtstam, D.; Mineralogical Magazine 76 (2012) 493–516; doi:10.1180/minmag.2012.076.3.04

data_9014752
_publ_section_title
;
Molybdophyllite: crystal chemistry, crystal structure, OD character and
modular relationships with britvinite
;
_journal_issue                   3
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              493
_journal_page_last               516
_journal_paper_doi               10.1180/minmag.2012.076.3.04
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Harstigen, Filipstad, Sweden'
_chemical_formula_sum            'C3 H10 Mg9 O48 Pb8 Si10'
_chemical_formula_weight         2971.40
_chemical_name_mineral           molybdophyllite
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 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                 97.36(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.232(6)
_cell_length_b                   9.373(2)
_cell_length_c                   14.060(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2121.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_database_code_amcsd             0018886
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.725
_diffrn_measured_fraction_theta_max 0.725
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4215
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    32.183
_exptl_crystal_density_diffrn    4.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2631
_refine_diff_density_max         5.039
_refine_diff_density_min         -6.424
_refine_diff_density_rms         0.762
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.00065(17)
_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   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0960
_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^)+(0.1420P)^2^+616.8878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.2678
_reflns_number_gt                2996
_reflns_number_total             3164
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum        'Pb8 Mg9 Si10 C3 (O48 H10)'
_cod_database_code               9014752
_cod_database_fobs_code          9014752