Record ferromagnetic exchange through cyanide and elucidation of the magnetic phase diagram for a Cu(II)Re(IV)(CN)2 chain compound.
Harris, T. David; Coulon, Claude; Clérac, Rodolphe; Long, Jeffrey R.; Journal of the American Chemical Society 133 (2011) 123–130; doi:10.1021/ja108575t

data_4101616
_publ_section_title
;
 Record ferromagnetic exchange through cyanide and elucidation of the
 magnetic phase diagram for a Cu(II)Re(IV)(CN)2 chain compound.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              123
_journal_page_last               130
_journal_paper_doi               10.1021/ja108575t
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         C29.66H10BCuCl4N10.33Re
_chemical_formula_sum            'C29.66 H10 B Cl4 N10.33 Re'
_chemical_formula_weight         953.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4534(7)
_cell_length_b                   16.2945(10)
_cell_length_c                   22.1655(13)
_cell_measurement_reflns_used    6336
_cell_measurement_temperature    150(2)
_cell_volume                     4136.4(4)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59689
_diffrn_reflns_theta_full        33.62
_diffrn_reflns_theta_max         33.62
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    4.638
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.793714
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.094
_refine_diff_density_min         -2.748
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         12636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.824
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                11815
_reflns_number_total             12636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108575t_si_002.cif
_cod_data_source_block           tdh79a
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_original_formula_sum        C29.66H10BCl4N10.33Re
_cod_database_code               4101616