A Basic Strategy for Functionalization of Metal Cyclopentadienyl Complexes: Synthesis, Characterization, and Reactivity of Linear, Butterfly, and Cubic Chromium/Selenium Complexes Containing Functionally Substituted Cyclopentadienyl Ligands
Song, Li-Cheng; Cheng, Hua-Wei; Hu, Qing-Mei; Organometallics 23 (2004) 1072–; doi:10.1021/om034283q

data_4076261
_publ_section_title
;
 A Basic Strategy for Functionalization of Metal Cyclopentadienyl
 Complexes:&#x00A0; Synthesis, Characterization, and Reactivity of Linear,
 Butterfly, and Cubic Chromium/Selenium Complexes Containing Functionally
 Substituted Cyclopentadienyl Ligands
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1072
_journal_paper_doi               10.1021/om034283q
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C28 H28 Cr4 O8 Se4'
_chemical_formula_weight         1016.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.849(5)
_cell_angle_beta                 77.721(5)
_cell_angle_gamma                65.926(4)
_cell_formula_units_Z            2
_cell_length_a                   10.036(3)
_cell_length_b                   10.779(3)
_cell_length_c                   16.581(5)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.296
_cell_measurement_theta_min      2.705
_cell_volume                     1563.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6499
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        11.71
_exptl_absorpt_coefficient_mu    6.060
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.1954
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    CONSTALL
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0945P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                4105
_reflns_number_total             5473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034283qsi20031107_025831.cif
_cod_data_source_block           001210b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1562.9(8)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4076261