Perfect Kagome lattices in YCu3(OH)6Cl3: a new candidate for the quantum spin liquid state
Wei Sun; Ya-Xi Huang; Sergiy Nokhrin; Yuanming Pan; Jin-Xiao Mi; Journal of Materials Chemistry C 4 (2016) 8772–8777; doi:10.1039/C6TC02399A

data_7235027
_publ_section_title
;
 Perfect Kagome lattices in YCu3(OH)6Cl3: a new candidate for the quantum
 spin liquid state
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8772
_journal_page_last               8777
_journal_paper_doi               10.1039/C6TC02399A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'Cl3 Cu3 H6 O6 Y'
_chemical_formula_weight         487.93
_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'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.7490(9)
_cell_length_b                   6.7490(9)
_cell_length_c                   5.6244(11)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.623
_cell_measurement_theta_min      3.486
_cell_volume                     221.86(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean .
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type
'Bruker APEX II area detector CCD diffractometer'
_diffrn_measurement_method
'1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1391
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.623
_diffrn_reflns_theta_min         3.486
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.456
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.652
_exptl_crystal_description       prism
_exptl_crystal_F_000             231
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       0.026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         234
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0334P)^2^+0.4021P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                213
_reflns_number_total             234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-8772.cif
_cod_data_source_block           ycu3295n
_cod_original_cell_volume        221.86(7)
_cod_database_code               7235027
_shelx_estimated_absorpt_t_min   0.160
_shelx_estimated_absorpt_t_max   0.255
_shelxl_version_number           2013-2
_shelx_res_checksum              58996
_shelx_hkl_checksum              6057