Structural Phase Transition in theS=1/2Kagome System Cs2ZrCu3F12and a Comparison to the Valence-Bond-Solid Phase in Rb2SnCu3F12
Reisinger, Sandra A.; Tang, Chiu C.; Thompson, Stephen P.; Morrison, Finlay D.; Lightfoot, Philip; Chemistry of Materials 23 (2011) 4234–; doi:10.1021/cm201762f

data_4000811
_publ_section_title
;
 Structural Phase Transition in theS=1/2Kagome System Cs2ZrCu3F12and a
 Comparison to the Valence-Bond-Solid Phase in Rb2SnCu3F12
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4234
_journal_paper_doi               10.1021/cm201762f
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'Cu3 F12 Zr, 2(Cs)'
_chemical_formula_sum            'Cs2 Cu3 F12 Zr'
_chemical_formula_weight         775.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.1560(19)
_cell_length_b                   7.1560(19)
_cell_length_c                   20.447(7)
_cell_measurement_reflns_used    698
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     906.8(5)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.0 r2
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.0 r2
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.0 r2
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.0 r2
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0587
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2675
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    12.105
_exptl_absorpt_correction_T_max  0.7128
_exptl_absorpt_correction_T_min  0.2476
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale blue'
_exptl_crystal_density_diffrn    4.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1035
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+2.2557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                217
_reflns_number_total             235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201762f_si_003.cif
_cod_data_source_block           cs2cu3zrf12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 4000810--4000811.cif.
;
_cod_original_sg_symbol_Hall     '-R 3 2'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               4000811