Spin Frustration from cis-Edge or -Corner Sharing Metal-Centered Octahedra
Romain Gautier; Kengo Oka; Takumi Kihara; Nitesh Kumar; Athinarayanan Sundaresan; Masashi Tokunaga; Masaki Azuma; Kenneth R. Poeppelmeier; Journal of the American Chemical Society 135 (2013) 19268–19274; doi:10.1021/ja409831h

data_4121378
_publ_contact_author_address
;Department of Chemistry
Northwestern University
Evanston, Illinois 60208-3113
USA
;
_publ_contact_author_email       krp@northwestern.edu
_publ_contact_author_name        'Poeppelmeier, Kenneth'
_publ_contact_author_phone       '(708) 491-3505'
_publ_section_title
;
 Spin Frustration from cis-Edge or -Corner Sharing Metal-Centered
 Octahedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19268
_journal_page_last               19274
_journal_paper_doi               10.1021/ja409831h
_journal_volume                  135
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Cu F8 H4 O4 V2, C2 H10 N2 '
_chemical_formula_sum            'C2 H14 Cu F8 N2 O4 V2'
_chemical_formula_weight         447.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-12-19T15:01:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.032(2)
_cell_angle_beta                 67.561(5)
_cell_angle_gamma                71.9979(18)
_cell_formula_units_Z            1
_cell_length_a                   6.6154(3)
_cell_length_b                   6.8546(3)
_cell_length_c                   7.4796(3)
_cell_measurement_reflns_used    6537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.3533
_cell_measurement_theta_min      2.9473
_cell_measurement_wavelength     0.71073
_cell_volume                     298.06(2)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.319194E-1
_diffrn_orient_matrix_UB_12      0.131909
_diffrn_orient_matrix_UB_13      -0.738739E-1
_diffrn_orient_matrix_UB_21      -0.848614E-1
_diffrn_orient_matrix_UB_22      0.750408E-1
_diffrn_orient_matrix_UB_23      0.12432
_diffrn_orient_matrix_UB_31      0.144219
_diffrn_orient_matrix_UB_32      0.226349E-1
_diffrn_orient_matrix_UB_33      -0.468582E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10015
_diffrn_reflns_theta_full        36.36
_diffrn_reflns_theta_max         36.36
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    3.42
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_description       rectamgular
_exptl_crystal_F_000             219
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.81
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.93
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.1426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                2635
_reflns_number_total             2876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409831h_si_001.cif
_cod_data_source_block           rg18b_0m
_cod_database_code               4121378