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_4076262
_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            'C26 H26 Cr4 O6 Se4'
_chemical_formula_weight         958.31
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.260(9)
_cell_angle_beta                 96.725(9)
_cell_angle_gamma                111.474(9)
_cell_formula_units_Z            2
_cell_length_a                   9.777(5)
_cell_length_b                   10.028(6)
_cell_length_c                   16.758(10)
_cell_measurement_reflns_used    782
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_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      3.09
_cell_volume                     1509.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6163
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_T_max  0.4535
_exptl_absorpt_correction_T_min  0.2552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.30
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.4582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                3720
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034283qsi20031107_030231.cif
_cod_data_source_block           020629b
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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        1509.5(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076262