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_4000810
_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           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.798(15)
_cell_length_b                   7.212(14)
_cell_length_c                   10.351(19)
_cell_measurement_reflns_used    1250
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.0
_cell_volume                     580.7(19)
_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      125(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5010
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    12.601
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale blue'
_exptl_crystal_density_diffrn    4.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0281P)^2^+3.6959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                928
_reflns_number_total             1114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201762f_si_002.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_H-M      P21/m
_cod_original_formula_sum        'Cs2 Cu3 F12 Zr1'
_cod_database_code               4000810