trans-[OsIII(salen)(CN)2]-: A New Paramagnetic Building Block for the Construction of Molecule-Based Magnetic Materials
Jun-Fang Guo; Wai-Fun Yeung; Pui-Ha Lau; Xiu-Teng Wang; Song Gao; Wing-Tak Wong; Stephen Sin-Yin Chui; Chi-Ming Che; Wai-Yeung Wong; Tai-Chu Lau; Inorganic Chemistry 49 (2010) 1607–1614; doi:10.1021/ic9020178

data_4314810
_publ_contact_author_address
;
Department of Biology and Chemistry
City University of Hong Kong
Tat Chee Road,
Kowloon Tong, 
Hong Kong.
;
_publ_contact_author_email       BHTCLAU@cityu.edu.hk
_publ_contact_author_fax         (852)27887406
_publ_contact_author_name        'Prof. T. C. Lau'
_publ_contact_author_phone       (852)27887811
_publ_section_title
;
 trans-[OsIII(salen)(CN)2]-: A New Paramagnetic Building Block for the
 Construction of Molecule-Based Magnetic Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1607
_journal_page_last               1614
_journal_paper_doi               10.1021/ic9020178
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C45 H49 Cu N11 O4 Os2, C H4 O'
_chemical_formula_sum            'C46 H53 Cu N11 O5 Os2'
_chemical_formula_weight         1283.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2008-07-22
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.487(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.854(2)
_cell_length_b                   13.4332(17)
_cell_length_c                   21.843(3)
_cell_measurement_reflns_used    31329
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.81
_cell_volume                     4662.0(10)
_computing_cell_refinement       'SAINT v7.34A(Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2004)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w & \f 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30547
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+3.9877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                8555
_reflns_number_total             10612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic9020178_si_002.cif
_cod_data_source_block           wt1655w-shelxl
_cod_original_cell_volume        4661.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4314810