Crystal structure of the uranyl-molybdate mineral calcurmolite Ca[(UO2)3(MoO4)2(OH)4](H2O)5 : insights from a precession electron-diffraction tomography study
Gwladys Steciuk; Radek Skoda; Jan Rohlicek; Jakub Plasil; Journal of GeoSciences 65 (2020) 15–25; doi:10.3190/jgeosci.297

data_1566234
_publ_section_title
;
 Crystal structure of the uranyl-molybdate mineral calcurmolite
 Ca[(UO2)3(MoO4)2(OH)4](H2O)5 : insights from a precession
 electron-diffraction tomography study
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              15
_journal_page_last               25
_journal_paper_doi               10.3190/jgeosci.297
_journal_volume                  65
_journal_year                    2020
_chemical_formula_sum            'Ca0.458 Mo0.8 O8.315 U1.2'
_chemical_formula_weight         513.8
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_space_group_ssg_name            P1(\a\b0)0
_symmetry_cell_setting           triclinic
_cell_angle_alpha                84.4274
_cell_angle_beta                 112.4992
_cell_angle_gamma                133.9444
_cell_formula_units_Z            2
_cell_length_a                   3.9375
_cell_length_b                   11.2613
_cell_length_c                   14.195
_cell_measurement_temperature    293
_cell_modulation_dimension       1
_cell_volume                     405.053
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.77
_diffrn_measured_fraction_theta_max 0.76
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.3904
_diffrn_reflns_av_unetI/netI     0.2605
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29913
_diffrn_reflns_theta_full        1.33
_diffrn_reflns_theta_max         1.34
_diffrn_reflns_theta_min         0.08
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    4.2125
_exptl_crystal_F_000             454
_refine_ls_abs_structure_details
'  8577 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    12.59
_refine_ls_goodness_of_fit_ref   6.15
_refine_ls_number_constraints    17
_refine_ls_number_parameters     57
_refine_ls_number_reflns         17442
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.6806
_refine_ls_R_factor_gt           0.3825
_refine_ls_shift/su_max          0.5767
_refine_ls_shift/su_mean         0.1028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.3834
_refine_ls_wR_factor_ref         0.3919
_reflns_number_gt                3953
_reflns_number_total             17442
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.297_calcurmolite_P1_modulatedcell.cif
_cod_data_source_block           I
_cod_database_code               1566234
_jana_cell_commen_supercell_matrix_1_1 5
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0