#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:07:28 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003833.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_4003833
loop_
_publ_author_name
'Guo, Shu'
'Zhong, Ruidan'
'Górnicka, Karolina'
'Klimczuk, Tomasz'
'Cava, R. J.'
_publ_section_title
;
 Crystal Growth, Structure, and Magnetism of the 2D Spin 1/2 Triangular
 Lattice Material Rb3Yb(PO4)2
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10670
_journal_page_last               10677
_journal_paper_doi               10.1021/acs.chemmater.0c03850
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         '2(O4 P1 Rb1.5 Yb0.5)'
_chemical_formula_sum            'O8 P2 Rb3 Yb'
_chemical_formula_weight         619.39
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_audit_creation_date             2020-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.6326(11)
_cell_length_b                   5.6326(11)
_cell_length_c                   8.0606(18)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    298
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.53
_cell_volume                     221.47(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.466
_diffrn_reflns_theta_min         2.527
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.308
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1379 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.5985.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             275
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.538
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0182
_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/[σ²(Fo²)+(0.0203P)²+0.6086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                275
_reflns_number_total             288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c03850_si_001.cif
_cod_data_source_block           shu_pyb_0m
_cod_depositor_comments          'Adding full bibliography for 4003833.cif.'
_cod_original_cell_volume        221.47(10)
_cod_database_code               4003833
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.685
_shelx_estimated_absorpt_t_min   0.342
_olex2_refinement_description
;
1. Others
 Fixed Sof: O2(0.16667)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.000000 0.000000 0.000000 0.01197(14) Uani 1 12 d S T P . .
Rb1 Rb 0.666667 0.333333 0.25897(8) 0.01419(17) Uani 1 6 d S T P A .
Rb2 Rb 0.000000 0.000000 0.500000 0.0290(3) Uani 1 12 d S T P . .
P1 P 0.333333 0.666667 0.2199(2) 0.0077(3) Uani 1 6 d S T P . .
O1 O 0.1854(3) 0.3708(7) 0.1584(5) 0.0296(8) Uani 1 2 d S T P A 2
O2 O 0.3003(14) 0.6997(14) 0.4028(10) 0.034(5) Uani 0.3333 2 d S T P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
Rb1 Yb1 Rb1 180.0 1_455 7_655 ?
Rb1 Yb1 Rb1 86.429(16) 1_455 7_665 ?
Rb1 Yb1 Rb1 180.0 1_445 7_665 ?
Rb1 Yb1 Rb1 86.429(16) 7 1_445 ?
Rb1 Yb1 Rb1 86.429(16) . 7_665 ?
Rb1 Yb1 Rb1 93.571(16) 7 7_665 ?
Rb1 Yb1 Rb1 93.571(16) 7_655 7 ?
Rb1 Yb1 Rb1 86.429(16) 7_655 . ?
Rb1 Yb1 Rb1 180.0 . 7 ?
Rb1 Yb1 Rb1 93.571(16) 7_655 7_665 ?
Rb1 Yb1 Rb1 93.571(16) 1_455 1_445 ?
Rb1 Yb1 Rb1 86.429(16) 1_455 7 ?
Rb1 Yb1 Rb1 93.571(16) 1_455 . ?
Rb1 Yb1 Rb1 93.571(16) . 1_445 ?
Rb1 Yb1 Rb1 86.429(16) 7_655 1_445 ?
O1 Yb1 Rb1 67.92(11) 8 . ?
O1 Yb1 Rb1 130.94(3) 7 . ?
O1 Yb1 Rb1 49.06(3) . . ?
O1 Yb1 Rb1 49.06(3) 3 . ?
O1 Yb1 Rb1 130.94(3) 9 . ?
O1 Yb1 Rb1 112.08(11) 2 . ?
O1 Yb1 O1 90.06(15) 2 . ?
O1 Yb1 O1 89.94(15) 8 . ?
O1 Yb1 O1 89.94(15) 9 . ?
O1 Yb1 O1 89.94(15) 7 3 ?
O1 Yb1 O1 90.06(15) 7 9 ?
O1 Yb1 O1 180.0 7 . ?
O1 Yb1 O1 180.00(18) 9 3 ?
O1 Yb1 O1 90.06(15) 3 . ?
P1 Rb1 P1 119.080(11) 1_655 . ?
P1 Rb1 P1 119.081(11) 1_545 1_655 ?
P1 Rb1 P1 119.080(11) 1_545 . ?
O1 Rb1 P1 92.03(6) 3_665 . ?
O1 Rb1 P1 140.28(7) 1_655 . ?
O1 Rb1 P1 92.03(6) 3 . ?
O1 Rb1 P1 27.82(6) . . ?
O1 Rb1 P1 140.28(7) 2_655 . ?
O1 Rb1 P1 27.82(6) 2_665 . ?
O1 Rb1 O1 64.49(12) 2_665 3_665 ?
O1 Rb1 O1 147.13(16) 3 3_665 ?
O1 Rb1 O1 112.69(7) 3_665 . ?
O1 Rb1 O1 112.69(7) 2_655 3_665 ?
O1 Rb1 O1 112.69(7) 1_655 3 ?
O1 Rb1 O1 112.69(7) 2_655 . ?
O1 Rb1 O1 50.38(13) 1_655 3_665 ?
O1 Rb1 O1 147.13(16) 1_655 . ?
O1 Rb1 O1 64.49(12) 3 . ?
O1 Rb1 O1 50.38(13) 2_665 . ?
O2 Rb1 P1 102.3(3) 7_666 . ?
O2 Rb1 P1 92.15(14) 8_556 . ?
O2 Rb1 P1 92.15(14) 9_656 . ?
O2 Rb1 O1 105.47(8) 7_666 3 ?
O2 Rb1 O1 100.4(2) 9_656 3 ?
O2 Rb1 O1 100.4(2) 8_556 3_665 ?
O2 Rb1 O1 105.47(8) 8_556 . ?
O2 Rb1 O1 112.0(3) 8_556 3 ?
O2 Rb1 O1 100.4(2) 9_656 . ?
O2 Rb1 O1 112.0(3) 7_666 . ?
O2 Rb1 O1 105.47(8) 7_666 3_665 ?
O2 Rb1 O1 112.0(3) 9_656 3_665 ?
O2 Rb1 O2 11.7(5) 7_666 8_556 ?
O2 Rb1 O2 11.7(5) 8_556 9_656 ?
O2 Rb1 O2 11.7(5) 7_666 9_656 ?
O1 Rb2 O1 123.21(9) 9_556 . ?
O1 Rb2 O1 56.79(9) 3 . ?
O1 Rb2 O1 180.0 9_556 3 ?
O1 Rb2 O1 180.00(6) 7_556 . ?
O1 Rb2 O1 56.79(9) 2 . ?
O1 Rb2 O1 123.21(9) 8_556 3 ?
O1 Rb2 O1 123.21(10) 8_556 . ?
O1 Rb2 O1 56.79(9) 2 3 ?
O2 Rb2 O1 92.83(15) 3_455 3 ?
O2 Rb2 O1 87.17(15) 2_665 8_556 ?
O2 Rb2 O1 87.17(15) 9_656 . ?
O2 Rb2 O1 87.17(15) 9_656 3 ?
O2 Rb2 O1 41.73(17) 9_656 8_556 ?
O2 Rb2 O1 138.27(17) 3_455 8_556 ?
O2 Rb2 O1 92.83(15) 3_455 . ?
O2 Rb2 O1 87.17(15) 8_446 3 ?
O2 Rb2 O1 92.83(15) 1_545 . ?
O2 Rb2 O1 87.17(15) 7_566 . ?
O2 Rb2 O1 92.83(15) 8_446 8_556 ?
O2 Rb2 O1 92.83(15) 7_566 8_556 ?
O2 Rb2 O1 87.17(15) 1_545 8_556 ?
O2 Rb2 O1 138.27(17) 7_566 3 ?
O2 Rb2 O1 138.27(17) 8_446 . ?
O2 Rb2 O1 41.73(17) 2_665 . ?
O2 Rb2 O1 41.73(17) 1_545 3 ?
O2 Rb2 O1 92.83(15) 2_665 3 ?
O2 Rb2 O2 180.0 9_656 3_455 ?
Rb1 P1 Rb1 119.080(11) 1_565 . ?
Rb1 P1 Rb1 95.54(3) 1_455 7_665 ?
Rb1 P1 Rb1 119.081(11) 1_565 1_455 ?
Rb1 P1 Rb1 119.080(11) 1_455 . ?
Rb1 P1 Rb1 95.54(3) 1_565 7_665 ?
Rb1 P1 Rb1 95.54(3) . 7_665 ?
Rb1 P1 Rb2 139.69(5) . 1_565 ?
Rb1 P1 Rb2 124.78(2) 7_665 1_565 ?
Rb1 P1 Rb2 62.366(15) 1_565 1_565 ?
Rb1 P1 Rb2 62.366(15) . 1_665 ?
Rb1 P1 Rb2 124.78(2) 7_665 1_665 ?
Rb1 P1 Rb2 62.366(15) 1_565 1_665 ?
Rb1 P1 Rb2 139.69(5) 1_455 1_665 ?
Rb1 P1 Rb2 62.366(15) 1_455 1_565 ?
Rb2 P1 Rb2 90.69(3) 1_565 1_665 ?
O1 P1 Rb1 63.93(5) 2_665 . ?
O1 P1 Rb1 166.60(18) 3_565 . ?
O1 P1 Rb1 63.93(5) . . ?
O1 P1 O1 110.00(17) 3_565 . ?
O2 P1 Rb1 96.8(5) . . ?
O2 P1 Rb1 78.4(2) 2_665 . ?
O2 P1 Rb1 78.4(2) 3_565 . ?
O2 P1 O1 96.6(5) 2_665 . ?
O2 P1 O1 114.7(3) 3_565 . ?
O2 P1 O1 114.7(3) 2_665 3_565 ?
O2 P1 O1 114.7(3) . . ?
O2 P1 O1 114.7(3) 3_565 3_565 ?
O2 P1 O1 96.6(5) . 3_565 ?
O2 P1 O2 21.3(9) . 3_565 ?
Yb1 O1 Rb1 96.22(7) . . ?
Yb1 O1 Rb1 96.22(7) . 1_455 ?
Yb1 O1 Rb2 91.92(11) . . ?
Rb1 O1 Rb1 147.13(16) 1_455 . ?
Rb1 O1 Rb2 74.64(8) 1_455 . ?
Rb1 O1 Rb2 74.64(8) . . ?
P1 O1 Yb1 163.7(3) . . ?
P1 O1 Rb1 88.24(8) . 1_455 ?
P1 O1 Rb1 88.24(8) . . ?
P1 O1 Rb2 104.4(2) . . ?
Rb1 O2 Rb1 116.4(3) 1_455 1_565 ?
Rb1 O2 Rb1 113.18(18) 7_666 1_565 ?
Rb1 O2 Rb1 113.18(18) 7_666 1_455 ?
Rb1 O2 Rb2 167.9(4) 1_565 . ?
Rb1 O2 Rb2 67.34(3) 1_455 . ?
Rb1 O2 Rb2 73.35(18) 7_666 1_665 ?
Rb1 O2 Rb2 73.35(18) 7_666 . ?
Rb1 O2 Rb2 167.9(4) 1_455 1_665 ?
Rb1 O2 Rb2 67.34(3) 1_565 1_665 ?
Rb1 O2 Rb2 81.8(3) 7_666 1_565 ?
Rb2 O2 Rb1 73.2(2) 1_565 1_455 ?
Rb2 O2 Rb1 73.2(2) 1_565 1_565 ?
Rb2 O2 Rb2 118.56(18) 1_565 1_665 ?
Rb2 O2 Rb2 106.6(3) 1_665 . ?
Rb2 O2 Rb2 118.56(18) 1_565 . ?
P1 O2 Rb1 75.1(2) . 1_455 ?
P1 O2 Rb1 161.0(8) . 7_666 ?
P1 O2 Rb1 75.1(2) . 1_565 ?
P1 O2 Rb2 95.7(4) . 1_665 ?
P1 O2 Rb2 95.7(4) . . ?
P1 O2 Rb2 117.3(6) . 1_565 ?
O2 O2 Rb2 28.23(19) 2_665 . ?
O2 O2 Rb2 85.45(17) 3_565 . ?
O2 O2 P1 79.4(4) 3_565 . ?
O2 O2 P1 79.4(4) 2_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Rb1 3.8643(7) 7_655 ?
Yb1 Rb1 3.8643(7) 7 ?
Yb1 Rb1 3.8643(7) . ?
Yb1 Rb1 3.8643(7) 7_665 ?
Yb1 Rb1 3.8643(7) 1_445 ?
Yb1 Rb1 3.8643(7) 1_455 ?
Yb1 O1 2.214(3) 7 ?
Yb1 O1 2.214(3) . ?
Yb1 O1 2.214(3) 9 ?
Yb1 O1 2.214(3) 2 ?
Yb1 O1 2.214(3) 8 ?
Yb1 O1 2.214(3) 3 ?
Rb1 P1 3.2672(7) 1_655 ?
Rb1 P1 3.2672(7) . ?
Rb1 P1 3.2672(7) 1_545 ?
Rb1 O1 2.9363(13) 2_655 ?
Rb1 O1 2.9363(13) 3 ?
Rb1 O1 2.9363(13) 3_665 ?
Rb1 O1 2.9363(13) . ?
Rb1 O1 2.9363(13) 1_655 ?
Rb1 O1 2.9363(13) 2_665 ?
Rb1 O2 2.745(8) 8_556 ?
Rb1 O2 2.745(8) 9_656 ?
Rb1 O2 2.745(8) 7_666 ?
Rb2 O1 3.294(4) . ?
Rb2 O1 3.294(4) 8_556 ?
Rb2 O1 3.294(4) 7_556 ?
Rb2 O1 3.294(4) 9_556 ?
Rb2 O1 3.294(4) 2 ?
Rb2 O1 3.294(4) 3 ?
Rb2 O2 3.033(13) 8_446 ?
Rb2 O2 3.033(13) 1_545 ?
Rb2 O2 3.033(13) 3_455 ?
Rb2 O2 3.033(13) 2_665 ?
Rb2 O2 3.033(13) 9_656 ?
Rb2 O2 3.033(13) 7_566 ?
P1 O1 1.526(3) . ?
P1 O1 1.526(3) 2_665 ?
P1 O1 1.526(3) 3_565 ?
P1 O2 1.509(9) 2_665 ?
P1 O2 1.509(9) 3_565 ?
P1 O2 1.509(9) . ?
O2 O2 0.56(2) 3_565 ?
O2 O2 0.56(2) 2_665 ?
