Ba~4~YZr~3~F~23~ and Ba~4~LnZr~3~F~23~: a new noncentrosymmetric potential host structure type for optical devices
Laval, Jean-Paul; Taoudi, Abdelkrim; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619013081

data_2021787
_publ_section_title
;
 Ba~4~YZr~3~F~23~ and Ba~4~LnZr~3~F~23~: a new noncentrosymmetric
 potential host structure type for optical devices
;
_journal_coeditor_code           KU3252
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619013081
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          'Ba4 Y1 Zr3 F23'
_chemical_formula_sum            'Ba4 F23 Y Zr3'
_chemical_formula_weight         1348.93
_chemical_name_systematic
;
Barium yttrium fluoridozirconate
;
_space_group_IT_number           33
_space_group_name_Hall           'P -2ac -2n'
_space_group_name_H-M_alt        'P n 21 a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.564(8)
_cell_length_b                   5.397(2)
_cell_length_c                   17.161(7)
_cell_measurement_reflns_used    23945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      4.864
_cell_volume                     1812.0(12)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg, 1992)
;
_computing_data_collection
;
COLLECT (Bruker--Nonius, 2004)
;
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS96 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23945
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         4.864
_exptl_absorpt_coefficient_mu    13.575
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.945
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.889
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.573(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0101P)^2^+4.1573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                3530
_reflns_number_total             4111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3252sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pn21a
_cod_original_formula_sum        'Ba4 F23 Y1 Zr3'
_cod_database_code               2021787
_shelx_hkl_checksum              70619
_shelx_res_checksum              10041
_cod_database_fobs_code 2021787