Recommended X-ray single-crystal structure refinement and Rietveld refinement procedure for tremolite
Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bosi, Ferdinando; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621004844

data_2108839
_publ_section_title
;
 Recommended X-ray single-crystal structure refinement and Rietveld
 refinement procedure for tremolite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621004844
_journal_volume                  77
_journal_year                    2021
_chemical_compound_source        'Merelani, Tanzania'
_chemical_formula_moiety
'Al0.68 F0.34 H1.66 K0.265 Mg5.045 O23.66 Si7.32, 1.98(Ca)'
_chemical_formula_sum
'Al0.68 Ca1.98 F0.34 H1.66 K0.265 Mg5.045 O23.66 Si7.32'
_chemical_formula_weight         823.02
_chemical_name_mineral           Tremolite
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_cell_angle_alpha                90
_cell_angle_beta                 104.9562(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.84053(5)
_cell_length_b                   18.02340(10)
_cell_length_c                   5.28475(3)
_cell_measurement_temperature    303(2)
_cell_volume                     905.550(9)
_computing_data_collection
'DIFFRAC plus XRD Commander V2.6.1 (Bruker AXS, 2000)'
_computing_structure_refinement  'Topas V6 (Bruker AXS, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 PSD
_diffrn_detector_type            'Bruker AXS Vantec-1'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Focussing Goebel mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_pd_block_diffractogram_id       '[tremolite_Merelani]'
_pd_block_id                     tremolite_Merelani
_pd_char_colour                  pale-green
_pd_char_particle_morphology     'large single-crystal'
_pd_instr_dist_spec/detc         250
_pd_instr_dist_src/spec          250
_pd_meas_2theta_range_inc        0.021798
_pd_meas_2theta_range_max        145.008554
_pd_meas_2theta_range_min        5.00
_pd_meas_number_of_points        6424
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr
'symmetrized spherical harmonics (Jaervinen, 1993)'
_pd_proc_ls_profile_function
'Fundamental Parameters Approach (Cheary & Coelho, 1992)'
_pd_proc_ls_prof_R_factor        0.0221
_pd_proc_ls_prof_wR_expected     0.0078
_pd_proc_ls_prof_wR_factor       0.0296
_pd_spec_mounting                'borosilicate-glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.768
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    3
_refine_ls_number_parameters     109
_refine_ls_restrained_S_all      3.768
_refine_ls_R_I_factor            0.0147
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_scheme      calc
_cod_data_source_file            yh5012sup1.cif
_cod_data_source_block           powder
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2108839
_publcif_funding_html
;
;
_cod_database_fobs_code 2108839