Synthesis of chromium(0) and molybdenum(0) bis (eta(6)-arene) derivatives and their monoelectronic oxidation to [M(eta(6)-arene)(2)](+) cations.
Calucci, Lucia; Cloke, F Geoffrey N; Englert, Ulli; Hitchcock, Peter B.; Pampaloni, Guido; Pinzino, Calogero; Puccini, Filippo; Volpe, Manuel; Dalton transactions (Cambridge, England : 2003)  (2006) 4228–4234; doi:10.1039/b602783k

data_7007283
_publ_section_title
;
 Synthesis of chromium(0) and molybdenum(0) bis (eta(6)-arene)
 derivatives and their monoelectronic oxidation to
 [M(eta(6)-arene)(2)](+) cations.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4228
_journal_page_last               4234
_journal_paper_doi               10.1039/b602783k
_journal_year                    2006
_chemical_formula_moiety         'C15 H15 O10, C18 H24 Mo'
_chemical_formula_sum            'C33 H39 Mo O10'
_chemical_formula_weight         691.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.744(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0547(9)
_cell_length_b                   15.6785(12)
_cell_length_c                   20.1419(16)
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.14
_cell_volume                     3201.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41121
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.7611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         .837
_refine_diff_density_min         -.687
_refine_diff_density_rms         .090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0400P)^2^+6.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                5609
_reflns_number_total             7306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602783k.txt
_cod_data_source_block           gp60
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P21/c '
_cod_database_code               7007283