Reactions of Electron-Deficient Triosmium Clusters with Diazomethane: Electrochemical Properties and Computational Studies of Charge Distribution
Mottalib, Md. Abdul; Begum, Noorjahan; Abedin, S. M. Tareque; Akter, Tahmina; Kabir, Shariff E.; Miah, Md. Arzu; Rokhsana, Dalia; Rosenberg, Edward; Hossain, G. M. Golzar; Hardcastle, Kenneth I.; Organometallics 24 (2005) 4747–; doi:10.1021/om0503794

data_4075971
_publ_section_title
;
 Reactions of Electron-Deficient Triosmium Clusters with
 Diazomethane:&#x00A0; Electrochemical Properties and Computational
 Studies of Charge Distribution
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4747
_journal_paper_doi               10.1021/om0503794
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C20 H9 N O9 Os3'
_chemical_formula_weight         977.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.731(4)
_cell_length_b                   8.900(2)
_cell_length_c                   16.263(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2241.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8001
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    17.017
_exptl_absorpt_correction_T_max  0.1845
_exptl_absorpt_correction_T_min  0.1004
_exptl_crystal_density_diffrn    2.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2711
_reflns_number_total             3355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0503794si20050512_071311.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075971