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_4121379
_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         'C10 H10 Cu F4 N2 O2 V '
_chemical_formula_sum            'C10 H10 Cu F4 N2 O2 V'
_chemical_formula_weight         380.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2011-12-19T14:42:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 125.491(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.107(3)
_cell_length_b                   17.2400(7)
_cell_length_c                   12.1314(18)
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.4083
_cell_measurement_theta_min      2.377
_cell_measurement_wavelength     0.71073
_cell_volume                     1210.2(6)
_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)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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      0.966331E-1
_diffrn_orient_matrix_UB_12      -0.73801E-1
_diffrn_orient_matrix_UB_13      -0.339358E-2
_diffrn_orient_matrix_UB_21      -0.987441E-1
_diffrn_orient_matrix_UB_22      -0.685609E-1
_diffrn_orient_matrix_UB_23      0.120645E-1
_diffrn_orient_matrix_UB_31      -0.267037E-1
_diffrn_orient_matrix_UB_32      -0.101196E-1
_diffrn_orient_matrix_UB_33      -0.566346E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42447
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         36.79
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.675
_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    2.089
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.08
_refine_ls_extinction_coef       0.0028(3)
_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   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+1.0194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                5252
_reflns_number_total             5916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409831h_si_002.cif
_cod_data_source_block           rg18erecgreen_0m
_cod_original_cell_volume        1210.2(5)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4121379