Bis(phthalocyaninato)gadolinium(III) Hexacyanobutadienide(1-), [GdPc2]+[C4(CN)6]-. An Electron Transfer Salt with Four Paramagnetic Sites
Durrell K. Rittenberg; Ken-ichi Sugiura; Yoshiteru Sakata; Atta M. Arif; Joel S. Miller; Inorganic Chemistry 40 (2001) 3654–3655; doi:10.1021/ic010187a

data_4319994
_publ_section_title
;
 Bis(phthalocyaninato)gadolinium(III) Hexacyanobutadienide(1-),
 [GdPc2]+[C4(CN)6]-. An Electron Transfer Salt with Four Paramagnetic
 Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3654
_journal_page_last               3655
_journal_paper_doi               10.1021/ic010187a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C86 H42 Cl2 Gd N22'
_chemical_formula_weight         1611.57
_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                110.770(8)
_cell_angle_beta                 97.7882(11)
_cell_angle_gamma                97.772(9)
_cell_formula_units_Z            2
_cell_length_a                   13.2324(2)
_cell_length_b                   15.6369(3)
_cell_length_c                   18.2546(3)
_cell_measurement_temperature    200.00(10)
_cell_volume                     3429.9(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius's Collect'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Oretp3, Wingx'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius kappaccd'
_diffrn_measurement_method       'phi plus omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6925
_diffrn_reflns_theta_full        20.62
_diffrn_reflns_theta_max         20.62
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+3.7806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                6507
_reflns_number_total             6925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010187a.cif
_cod_data_source_block           shelxl_IC010187A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '200(0.1)' was changed to
'200.00(10)' - precision was
estimated.

'_diffrn_ambient_temperature' value '200(0.1)' was
changed to '200.00(10)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3429.91(10)
_cod_database_code               4319994