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_4314933
_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_sum            'C27 H35 Cl Cu N7 O6 Os'
_chemical_formula_weight         842.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_audit_author_name               STEPHEN
_audit_creation_date             2008-07-21T16:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-07-21T16:31  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.237(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   26.3735(8)
_cell_length_b                   13.4268(4)
_cell_length_c                   18.3958(6)
_cell_volume                     6509.2(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  0.99600
_exptl_absorpt_correction_T_min  0.99599
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.15347E-02
Correction is not refined.
;
_pd_block_id                     2008-07-21T16:31|TCL-P2|STEPHEN|Unknown
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        72.0
_pd_meas_2theta_range_min        1.5
_pd_meas_number_of_points        3526
_pd_phase_name                   TCL-P2
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        71.99998
_pd_proc_2theta_range_min        1.49998
_pd_proc_info_datetime           2008-07-21T16:31:01
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    612.795     2:    286.835     3:    180.075     4:    124.154    
      5:    118.226     6:    112.356     7:    123.960     8:    109.604    
      9:    104.299    10:    168.804    11:    199.186    12:    145.404    
     13:    136.408    14:    201.758    15:    177.468    16:    148.579    
     17:    151.316    18:    103.943    19:    120.195    20:    75.6452    
     21:    90.2657    22:    76.3795    23:    81.4467    24:    77.5728    
     25:    51.2053    26:    66.4016    27:    50.5767    28:    69.3966    
     29:    29.7984    30:    68.8108    31:    54.1542    32:    60.8369    
     33:    55.5269    34:    54.8557    35:    41.4773    36:    35.1506    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0601
_pd_proc_ls_prof_wR_expected     0.0585
_pd_proc_ls_prof_wR_factor       0.0810
_pd_proc_number_of_points        3526
_refine_ls_goodness_of_fit_all   1.39
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_restraints     248
_refine_ls_R_Fsqd_factor         0.08711
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.311
_reflns_d_resolution_low         13.177
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_total             1522
_cod_data_source_file            ic9020178_si_003.cif
_cod_data_source_block           TCL-P2_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (183 times).

'_geom_bond_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (340
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314933
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000