Crystal growth, optical, thermal and piezoelectric properties of HoCa4O(BO3)3 crystal
Yu, Pingzhang; Pan, Xiaobo; Wu, Guangda; Liu, Yanqing; Yu, Fapeng; Wang, Zhengping; Xu, Xinguang; CrystEngComm 23 (2021) 6574–6581; doi:10.1039/D1CE00816A

data_7243483
_publ_section_title
;
 Crystal growth, optical, thermal and piezoelectric properties of
 HoCa4O(BO3)3 crystal
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              6574
_journal_page_last               6581
_journal_paper_doi               10.1039/D1CE00816A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'B3 Ca4 Ho O10'
_chemical_formula_weight         517.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.284(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.090(3)
_cell_length_b                   16.018(7)
_cell_length_c                   3.5317(14)
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.197
_cell_measurement_theta_min      2.8655
_cell_volume                     448.8(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 2011.4.0.0/01-Apr-2011 && APEX2_2011.4-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL XT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2324
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.322
_diffrn_reflns_theta_min         2.543
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.143
_exptl_absorpt_correction_T_max  0.0524
_exptl_absorpt_correction_T_min  0.0131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    3.831
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_refine_diff_density_max         2.722
_refine_diff_density_min         -2.404
_refine_diff_density_rms         0.289
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       0.023(2)
_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   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1232
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    0.792
_reflns_Friedel_fraction_max     0.678
_reflns_number_gt                1227
_reflns_number_total             1232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00816a2.cif
_cod_data_source_block           mo_hjkz5986_0m
_cod_depositor_comments          'Adding full bibliography for 7243483.cif.'
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7243483
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              8736
_shelx_hkl_checksum              25365