Slow Magnetic Relaxation and Charge-Transfer in Cyano-Bridged Coordination Clusters Incorporating [Re(CN)7]3-/4-
Joseph M. Zadrozny; Danna E. Freedman; David M. Jenkins; T. David Harris; Anthony T. Iavarone; Corine Mathonière; Rodolphe Clérac; Jeffrey R. Long; Inorganic Chemistry 49 (2010) 8886–8896; doi:10.1021/ic101132z

data_4316607
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jrlong@chem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Slow Magnetic Relaxation and Charge-Transfer in Cyano-Bridged
 Coordination Clusters Incorporating [Re(CN)7]3-/4-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8886
_journal_page_last               8896
_journal_paper_doi               10.1021/ic101132z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C31 H28 Cu N6, 2 (F6 P)'
_chemical_formula_sum            'C31 H28 Cu F12 N6 P2'
_chemical_formula_weight         856.084
_chemical_name_common            '[PY5Me2Cu(NCCH3)](PF6)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                68.7890(10)
_cell_angle_beta                 70.0600(10)
_cell_angle_gamma                89.6880(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4070(6)
_cell_length_b                   12.7561(7)
_cell_length_c                   13.1823(7)
_cell_measurement_reflns_used    4966
_cell_measurement_temperature    159(2)
_cell_measurement_theta_max      26.244
_cell_measurement_theta_min      2.426
_cell_volume                     1665.70(16)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      159(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10748
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.507(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mconstr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         7872
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                6645
_reflns_number_total             7872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101132z_si_002_4.cif
_cod_data_source_block           '[PY5Me2Cu(NCCH3)](PF6)2'
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' 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 

2020-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H56 Cu2 F24 N12 P4'
_cod_original_formula_weight         1712.169
_cod_original_formula_moiety         '2 (C31 H28 Cu N6), 4 (F6 P)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1665.70(15)
_cod_database_code               4316607