The first coordination compound containing three different types of spin carriers: 2p‒3d‒4f (TCNQ˙‒, Cu2+ and Gd3+)
Madalan, Augustin M.; Roesky, Herbert W.; Andruh, Marius; Noltemeyer, Mathias; Stanica, Nicolae; Chemical Communications  (2002) 1638–; doi:10.1039/b202628g

data_7114077
_publ_section_title
;
 The first coordination compound containing three different types of spin
 carriers: 2p--3d--4f (TCNQ&#x02D9;--, Cu2+ and Gd3+)
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1638
_journal_paper_doi               10.1039/b202628g
_journal_year                    2002
_chemical_formula_sum            'C79 H62 Cu2 Gd N18 O9'
_chemical_formula_weight         1690.79
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.46(3)
_cell_angle_beta                 99.24(3)
_cell_angle_gamma                104.03(3)
_cell_formula_units_Z            2
_cell_length_a                   12.884(3)
_cell_length_b                   17.663(4)
_cell_length_c                   18.225(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      7
_cell_volume                     3599.3(19)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SADABS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  ' HUBER cradle with BRUKER CCD'
_diffrn_measurement_method       'area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14557
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.8588
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.711
_refine_diff_density_min         -3.110
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         14557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+38.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                12976
_reflns_number_total             14557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202628g.txt
_cod_data_source_block           mad
_cod_original_cell_volume        3599.2(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114077