First single-crystal synthesis and low-temperature structural determination of the quasi-2D quantum spin compound (CuCl)LaNb2O7.
Hernandez, Olivier J.; Tassel, Cédric; Nakano, Kunihiro; Paulus, Werner; Ritter, Clemens; Collet, Eric; Kitada, Atsushi; Yoshimura, Kazuyoshi; Kageyama, Hiroshi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4605–4613; doi:10.1039/c0dt01665a

data_7015494
_publ_section_title
;
 First single-crystal synthesis and low-temperature structural
 determination of the quasi-2D quantum spin compound (CuCl)LaNb2O7.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4605
_journal_page_last               4613
_journal_paper_doi               10.1039/c0dt01665a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'Cl1.017 Cu La Nb2 O7'
_chemical_formula_weight         536.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           'Jana2000 Version : 08/11/2007'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7454(2)
_cell_length_b                   7.74872(17)
_cell_length_c                   11.7132(2)
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    14
_cell_measurement_theta_max      33.6275
_cell_measurement_theta_min      2.6190
_cell_volume                     702.99(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      14
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measurement_details
;
1 omega -2.00 50.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.0000 80.0000 0.0000 0.0000 0.0000 52

2 omega -2.00 50.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.0000 80.0000 120.0000 0.0000 0.0000 52

3 omega -66.00 39.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -32.0000 80.0000 90.0000 0.0000 0.0000 105

4 phi -180.00 170.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
0.0000 32.0000 0.0000 - 0.0000 0.0000 350

5 omega 3.00 103.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.0000 40.0000 90.0000 0.0000 0.0000 100

6 omega 3.00 64.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.0000 40.0000 120.0000 0.0000 0.0000 61
;
_diffrn_measurement_device_type  'Oxford diffraction Xcalibur'
_diffrn_measurement_method       '\p and \o scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11337
_diffrn_reflns_theta_full        33.75
_diffrn_reflns_theta_max         33.75
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    12.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.0657
_exptl_crystal_description       prism
_exptl_crystal_F_000             965.7
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.37
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.10
_refine_ls_goodness_of_fit_ref   2.10
_refine_ls_number_parameters     40
_refine_ls_number_reflns         716
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.0053
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                716
_reflns_number_total             1341
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c0dt01665a.txt
_cod_data_source_block           (I)
_cod_original_sg_symbol_Hall     '-P -2xab;-2yab;-2z'
_cod_original_formula_sum        'Cl1.017 Cu1 La1 Nb2 O7'
_cod_database_code               7015494