Strong spin frustration from isolated triangular Cu(ii) trimers in SrCu(OH)3Cl with a novel cuprate layer
Teng-Teng Zhu; Wei Sun; Ya-Xi Huang; Zhi-Mei Sun; Yuanming Pan; Leon Balents; Jin-Xiao Mi; Journal of Materials Chemistry C 2 (2014) 8170–8178; doi:10.1039/C4TC01416B

data_7233864
_publ_section_title
;
 Strong spin frustration from isolated triangular Cu(ii) trimers in
 SrCu(OH)3Cl with a novel cuprate layer
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8170
_journal_page_last               8178
_journal_paper_doi               10.1039/C4TC01416B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'Cl Cu H3 O3 Sr'
_chemical_formula_weight         237.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.131(3)
_cell_length_b                   6.4733(11)
_cell_length_c                   6.5363(11)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.391
_cell_measurement_theta_min      2.525
_cell_volume                     682.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2011) & ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
'Bruker SMART APEX CCD area-detector diffractometer'
_diffrn_measurement_method
'1800 images,\f = 0, 90, 180\%, \c = 54.74\%, \D\w=0.3\%, Exp time: 15 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5308
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_min         2.525
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.841
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.469
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1627
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0196P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                1596
_reflns_number_total             1627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2014-2-8170.cif
_cod_data_source_block           mic
_cod_database_code               7233864
_shelx_estimated_absorpt_t_min   0.088
_shelx_estimated_absorpt_t_max   0.346
_shelxl_version_number           2013-2
_shelx_res_checksum              61002
_shelx_hkl_checksum              94045