(η6-Arene)tricarbonylchromium and Ferrocene Complexes Linked to Binaphthyl Derivatives
Germaneau, Romain; Chavignon, René; Tranchier, Jean-Philippe; Rose-Munch, Françoise; Rose, Eric; Collot, Mayeul; Duhayon, Carine; Organometallics 26 (2007) 6139–; doi:10.1021/om700586z

data_4073725
_publ_section_title
;
 (\h6-Arene)tricarbonylchromium and Ferrocene Complexes Linked to
 Binaphthyl Derivatives
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6139
_journal_paper_doi               10.1021/om700586z
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C44 H26 Cr2 O8'
_chemical_formula_sum            'C44 H26 Cr2 O8'
_chemical_formula_weight         786.68
_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
_audit_creation_date             07-05-24
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 107.978(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6100(16)
_cell_length_b                   24.260(7)
_cell_length_c                   14.354(4)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    120
_cell_measurement_theta_max      14
_cell_measurement_theta_min      5
_cell_volume                     3514.3(15)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.139
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22217
_diffrn_reflns_theta_full        25.236
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_min         2.107
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       stick
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000533
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.506 0.517 0.233 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1775
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0875
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2885
_reflns_number_total             5931
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            om700586z-file002.cif
_cod_data_source_block           CRYSTALS_cif
_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_cell_volume        3514.2(14)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4073725