Crystal Structure and Magnetic Properties of the S = (1)/2 Quantum Spin System Cu7(TeO3)6F2 with Mixed Dimensionality.
Hu, Shichao; Mace, Amber; Johnsson, Mats; Gnezdilov, Vladimir; Lemmens, Peter; Tapp, Joshua; Möller, Angela; Inorganic chemistry 53 (2014) 7661–7667; doi:10.1021/ic5009686

data_4340050
_publ_section_title
;
 Crystal Structure and Magnetic Properties of the S = (1)/2 Quantum Spin
 System Cu7(TeO3)6F2 with Mixed Dimensionality.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7661
_journal_page_last               7667
_journal_paper_doi               10.1021/ic5009686
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Cu7 F2 O18 Te6'
_chemical_formula_weight         1536.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.318(4)
_cell_angle_beta                 76.275(4)
_cell_angle_gamma                78.847(4)
_cell_formula_units_Z            1
_cell_length_a                   4.9844(2)
_cell_length_b                   9.4724(4)
_cell_length_c                   9.9580(4)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6143
_cell_measurement_theta_min      3.1821
_cell_volume                     446.20(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Oxford diffraction'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4987
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    17.908
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    5.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cu7Te6O18F2
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.2507
_exptl_crystal_size_mid          0.0872
_exptl_crystal_size_min          0.0263
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.0061(2)
_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   1.031
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.9242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0405
_reflns_number_gt                1909
_reflns_number_total             2002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5009686_si_002.cif
_cod_data_source_block           Cu7Te6O18F2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340050.cif.
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_cod_database_code               4340050