Magnetostructural characterisation of the first bimetallic assemblies derived from the anionic building block [Cr(NCS)6]3‒ [M(en)3]n[{M(en)2-µ-SCN-Cr(NCS)4-µ-NCS}2n] with M = Ni(ii), Zn(ii)Non-SI units employed: µB ≈ 9.274 \τimes 10‒24 J T‒1.
Wrzeszcz, Grzegorz; Dobrzańska, Liliana; Wojtczak, Andrzej; Grodzicki, Antoni; Journal of the Chemical Society, Dalton Transactions  (2002) 2862–; doi:10.1039/b200979j

data_7011528
_publ_section_title
;
 Magnetostructural characterisation of the first bimetallic assemblies
 derived from the anionic building block [Cr(NCS)6]3--
 [M(en)3]n[{M(en)2-&#x00B5;-SCN-Cr(NCS)4-&#x00B5;-NCS}2n] with M =
 Ni(ii), Zn(ii)Non-SI units employed: &#x00B5;B &#x2248; 9.274 \\times
 10--24 J T--1.
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2862
_journal_paper_doi               10.1039/b200979j
_journal_year                    2002
_chemical_formula_moiety         '[Ni(en)3][{(Ni(en)2)2(Cr(NCS)6)2}]'
_chemical_formula_sum            'C26 H56 Cr2 N26 Ni3 S12'
_chemical_formula_weight         1397.82
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.26(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.330(3)
_cell_length_b                   14.256(1)
_cell_length_c                   16.013(1)
_cell_measurement_reflns_used    8790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.61
_cell_volume                     5748.9(10)
_computing_cell_refinement       'Kuma CCD'
_computing_data_collection       'Kuma CCD'
_computing_data_reduction        'Kuma RED'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.445
_diffrn_measured_fraction_theta_max 0.445
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega-2theta
_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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25691
_diffrn_reflns_theta_full        31.45
_diffrn_reflns_theta_max         31.45
_diffrn_reflns_theta_min         2.61
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.83443
_exptl_absorpt_correction_T_min  0.72939
_exptl_absorpt_correction_type   geometry/experimental
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       N/A
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                4065
_reflns_number_total             8790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200979j.txt
_cod_data_source_block           C26H56Cr2N26Ni3S12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+0.0000P] 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^)+(0.0832P)^2^+0.0000P] 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        5748.9(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011528