#------------------------------------------------------------------------------ #$Date: 2024-11-23 01:33:42 +0200 (Sat, 23 Nov 2024) $ #$Revision: 296074 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249638.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7249638 loop_ _publ_author_name 'Moshkina, Evgeniya' 'Mikhashenok, Natalya' 'Kokh, Dieter' 'Pavlovskiy, Maksim' 'Cherepakhin, Alexander' 'Eremin, E. V.' 'Zolotov, Andrey' 'Molokeev, Maxim S.' _publ_section_title ; Study of Flux Growth of Cr-Containing Borates and Oxyborates under the Conditions of Low Cr2O3 Solubility ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00943F _journal_year 2024 _chemical_formula_moiety ; B4 Cr3 Ho O12 ; _chemical_formula_sum 'B4 Cr3 Ho O12' _chemical_formula_weight 556.17 _chemical_name_mineral ; HoCr3(BO3)4 ; _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_update_record ; 2024-08-27 deposited with the CCDC. 2024-11-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.8007(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.37282(15) _cell_length_b 9.47074(20) _cell_length_c 11.36393(22) _cell_measurement_reflns_used 104 _cell_measurement_temperature 300 _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 770.59(3) _diffrn_ambient_temperature 300 _diffrn_measurement_device_type ; D8 ADVANCE Bruker ; _diffrn_radiation_monochromator none _diffrn_radiation_probe x-ray _diffrn_radiation_type ; Cu K\a~1~~2~ ; _exptl_absorpt_coefficient_mu 53.161 _exptl_crystal_density_diffrn 4.79386(17) _pd_char_colour ; colourless ; _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 0 _pd_meas_2theta_range_min 0 _pd_meas_scan_method step _pd_proc_ls_pref_orient_corr ; Anisotropic model of PO. Spherical harmonics 2 ordrer. Jarvinen (1993). Application of symmetrized harmonics expansion to correction of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531. ; _pd_proc_ls_profile_function PearsonVII _pd_proc_ls_prof_R_factor 3.13 _pd_proc_ls_prof_wR_expected 1.92 _pd_proc_ls_prof_wR_factor 4.68 _pd_proc_number_of_points 0 _pd_spec_mount_mode reflection _refine_ls_goodness_of_fit_all 2.44 _refine_ls_R_I_factor 2.16 _refine_ls_shift/su_max 0.01000 _cod_data_source_file d4ce00943f2.cif _cod_data_source_block a _cod_original_cell_volume 770.591(27) _cod_original_sg_symbol_Hall ; -C 2yc ; _cod_original_sg_symbol_H-M C2/c _cod_original_formula_sum ; B4 Cr3 Ho O12 ; _cod_database_code 7249638 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x, y, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Ho Ho 0 0.03019(17) 0.25 1 0.981(75) Cr1 Cr 0 0.58465(37) 0.25 1 1.118(98) Cr2 Cr 0.05642(36) 0.25 0.52700(32) 1 0.951(71) B1 B 0.2039(26) 0.2936(22) 0.2216(16) 1 1.40(23) B2 B 0.2461(27) 0.0400(26) 0.0073(15) 1 1.40(23) O1 O 0.1975(12) 0.5481(11) 0.73195(67) 1 0.86(10) O2 O 0.2535(12) 0.1196(12) 0.50207(72) 1 0.86(10) O3 O 0.0654(13) 0.23621(88) 0.13919(85) 1 0.86(10) O4 O 0.3876(13) 0.1068(11) 0.07888(82) 1 0.86(10) O5 O 0.3448(13) 0.23813(99) 0.2876(10) 1 0.86(10) O6 O 0.3953(12) 0.4079(11) 0.07744(89) 1 0.86(10) loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt 1.5406 1.0000 1.5443 0.5000 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O2 Ho O1 69.75(17) . 5_556 O2 Ho O1 121.26(24) . 7_454 O2 Ho O2 148.71(58) . 2_555 O2 Ho O3 57.29(28) . 2_555 O2 Ho O3 96.17(15) . 4_555 O2 Ho O5 103.86(15) . 2_555 O2 Ho O5 54.87(28) . 4_555 O2 Ho O5 102.12(16) . 6_545 O2 Ho O5 106.09(18) . 8_445 O2 Cr2 O1 60.41(27) . 6_546 O2 Cr2 O2 77.84(21) . 5_556 O2 Cr2 O3 90.22(17) . 2_555 O2 Cr2 O4 111.68(20) . 2_555 O2 Cr2 O5 95.04(17) . 5_556 O2 Cr2 O6 94.48(18) . 7_455 O3 Ho O1 89.82(15) . 5_556 O3 Ho O1 121.16(26) . 7_454 O3 Ho O2 57.29(28) . 2_555 O3 Ho O2 96.17(15) . 4_555 O3 Ho O3 73.30(18) . 2_555 O3 Ho O5 71.50(18) . 2_555 O3 Ho O5 121.70(27) . 6_545 O3 Ho O6 142.67(57) . 6_545 O3 Ho O6 91.77(17) . 8_445 O3 B1 O1 115.47(66) . 3_564 O3 B1 O5 130.13(91) . 4_555 O4 B2 O2 118.14(77) . 3_554 O4 B2 O6 129.33(95) . 5_555 O5 Ho O1 57.35(25) . 5_556 O5 Ho O2 103.86(15) . 2_555 O5 Ho O2 54.87(28) . 4_555 O5 Ho O3 71.50(18) . 2_555 O5 Ho O5 102.98(13) . 2_555 O5 Ho O5 105.43(15) . 6_545 O5 Ho O5 149.16(62) . 8_445 O5 Ho O6 96.03(15) . 6_545 O5 Ho O6 122.40(29) . 8_445 O5 B1 O1 114.26(67) . 3_564 O5 B1 O3 130.13(91) . 4_555 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ho O1 2.3125(74) 5_556 Ho O2 3.1402(81) 2_555 Ho O3 2.4320(86) 2_555 Ho O5 3.1630(80) 2_555 Ho O5 3.0620(91) 6_545 Ho O6 2.2495(99) 6_545 Cr1 O1 1.9711(88) 1_566 Cr1 O3 3.4623(78) 6_555 Cr1 O4 1.9347(90) 6_555 Cr1 O5 1.9590(89) 6_555 Cr2 O1 3.4757(88) 6_546 Cr2 O2 1.9781(90) 4_555 Cr2 O2 1.9542(90) 5_556 Cr2 O3 1.8924(98) 2_555 Cr2 O4 3.4820(83) 2_555 Cr2 O4 2.0214(91) 7_455 Cr2 O5 2.061(11) 5_556 Cr2 O6 3.497(10) 6_545 Cr2 O6 2.0738(90) 7_455 B1 O1 1.505(23) 3_564 B1 O3 1.326(19) 4_555 B1 O5 1.243(19) 4_555 B2 O2 1.514(27) 3_554 B2 O4 1.321(20) 4_555 B2 O6 1.333(19) 5_555