CuN(6) Jahn-Teller centers in coordination frameworks comprising fully condensed Kuratowski-type secondary building units: phase transitions and magneto-structural correlations.
Grzywa, Maciej; Denysenko, Dmytro; Hanss, Jan; Scheidt, Ernst-Wilhelm; Scherer, Wolfgang; Weil, Matthias; Volkmer, Dirk; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4239–4248; doi:10.1039/c2dt12311h

data_7020104
_publ_section_title
;
 CuN(6) Jahn-Teller centers in coordination frameworks comprising fully
 condensed Kuratowski-type secondary building units: phase transitions and
 magneto-structural correlations.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4239
_journal_page_last               4248
_journal_paper_doi               10.1039/c2dt12311h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'Cu(C2 H2 N3)2'
_chemical_formula_sum            'C12 H12 Cu3 N18'
_chemical_formula_weight         599
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_method           'Jana2006 Version : 23/10/2010'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4416(15)
_cell_length_b                   17.4416(15)
_cell_length_c                   17.4416(15)
_cell_measurement_temperature    473(3)
_cell_volume                     5305.9(8)
_computing_cell_refinement       PROSZKI
_computing_data_collection       'Diffractometer software'
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Jana2006
_computing_structure_refinement  Jana2006
_computing_structure_solution    EXPO2009
_diffrn_ambient_temperature      473(3)
_diffrn_detector                 PIXcel
_diffrn_detector_type            PSD
_diffrn_measurement_device       'PANalytical X'PERT PRO MPD'
_diffrn_measurement_device_type  Bragg-Brentano
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54051
_diffrn_source                   X-ray
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.057
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.4992
_exptl_crystal_description       powder
_exptl_crystal_F_000             2280
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.980
_pd_meas_2theta_range_min        8.220
_pd_meas_number_of_points        4089
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.98
_pd_proc_2theta_range_min        8.22
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0464
_pd_proc_ls_prof_wR_expected     0.0149
_pd_proc_ls_prof_wR_factor       0.0732
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     24
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.0413
_refine_ls_shift/su_mean         0.0091
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.0958
_cod_data_source_file            c2dt12311h.cif
_cod_data_source_block           beta-Cu(ta)2
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7020104