[ReCl4(CN)2]2-: A High Magnetic Anisotropy Building Unit Giving Rise to the Single-Chain Magnets (DMF)4MReCl4(CN)2 (M = Mn, Fe, Co, Ni)
T. David Harris; Miriam V. Bennett; Rodolphe Clérac; Jeffrey R. Long; Journal of the American Chemical Society 132 (2010) 3980–3988; doi:10.1021/ja910963x

data_4102148
_publ_section_title
;
 [ReCl4(CN)2]2-: A High Magnetic Anisotropy Building Unit Giving Rise to
 the Single-Chain Magnets (DMF)4MReCl4(CN)2 (M = Mn, Fe, Co, Ni)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3980
_journal_page_last               3988
_journal_paper_doi               10.1021/ja910963x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_analytical     'C46 H90 Cl4 N6 O2 Re'
_chemical_formula_sum            'C46 H90 Cl4 N6 O2 Re'
_chemical_formula_weight         1039.22
_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
_cell_angle_alpha                64.8130(10)
_cell_angle_beta                 75.0150(10)
_cell_angle_gamma                82.1510(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5629(8)
_cell_length_b                   11.9119(9)
_cell_length_c                   12.1271(9)
_cell_measurement_reflns_used    4241
_cell_measurement_temperature    139
_cell_volume                     1333.24(17)
_computing_cell_refinement       'Bruker SAINT v7.07b'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.07b'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      139
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6616
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.478
_refine_diff_density_min         -2.382
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.5845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0859
_refine_ls_wR_factor_obs         0.0857
_reflns_number_observed          4219
_reflns_number_total             4241
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja910963x_si_002.cif
_cod_data_source_block           mvb69d_ReCN2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.5845P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.5845P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1333.2(2)
_cod_database_code               4102148