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_2108838
_publ_section_title
;
 Recommended X-ray single-crystal structure refinement and Rietveld
 refinement procedure for tremolite
;
_journal_coeditor_code           YH5012SUP1
_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_formula_moiety
'F0.33 Mg5.09 O13.67, 0.05(K4), 7.32(Si), 10(O), 1.99(Ca), 0.68(Al), 1.61(H)'
_chemical_formula_sum
'Al0.68 Ca1.99 F0.33 H1.61 K0.2 Mg5.09 O23.67 Si7.32'
_chemical_formula_weight         821.80
_chemical_name_common            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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-19 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 104.9961(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8348(3)
_cell_length_b                   18.0035(6)
_cell_length_c                   5.2825(2)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.3
_cell_measurement_theta_min      4
_cell_volume                     903.47(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.302
_diffrn_reflns_theta_min         3.994
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    3.021
_exptl_crystal_description       gem-quality
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.712
_exptl_transmission_factor_min   0.659
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0204(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0132
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+0.3014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2763
_reflns_number_total             2920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yh5012sup1.cif
_cod_data_source_block           tremolite
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum
'Al0.68 Ca1.99 F0.33 H1.61 K0.20 Mg5.09 O23.67 Si7.32'
_cod_database_code               2108838
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.727
_shelx_res_checksum              31254
_shelx_hkl_checksum              11604
_cod_database_fobs_code 2108838