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_4316609
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_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
'C123 H100 N27 Ni4 Re, 5(F6 P), C4 H10 O, 3(C2 H3 N)'
_chemical_formula_sum            'C133 H119 F30 N30 Ni4 O P5 Re'
_chemical_formula_weight         3299.370
_chemical_melting_point          ?
_chemical_name_common            '[(PY5Me2)4Ni4Re(CN)7](PF6)5'
_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                80.202(3)
_cell_angle_beta                 89.201(3)
_cell_angle_gamma                73.901(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0290(6)
_cell_length_b                   19.9232(9)
_cell_length_c                   32.0482(13)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.96
_cell_measurement_theta_min      2.8
_cell_volume                     7267.2(6)
_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      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            70482
_diffrn_reflns_theta_full        68.28
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3227
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1818
_refine_ls_number_reflns         24635
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                19483
_reflns_number_total             24635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101132z_si_002_6.cif
_cod_data_source_block           Ni4Re
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316609