Reaction of Organolithium Reagents with Tetracarbonyl[2-(phenyl-κC2'),pyridine-κN]rhenium(I): Isolation and Structural Characterization of Acyl Rhenate Species
Jean-Pierre Djukic; Karl Heinz Dötz; Michel Pfeffer; André De Cian; Jean Fischer; Inorganic Chemistry 37 (1998) 3649–3651; doi:10.1021/ic980016e

data_4322893
_publ_contact_author
;
'Fischer Jean'
 Laboratoire de Cristallochimie et de Chimie Structurale
 Universite Louis Pasteur
 4, rue Blaise Pascal
 67070 Strasbourg Cedex
 France
;
_publ_contact_author_email       fischer@chimie.u-strasbg.fr
_publ_contact_author_fax         '+33 (0)3 88 41 53'
_publ_contact_author_phone       '+33 (0)3 88 41 60'
_publ_section_title
;
 Reaction of Organolithium Reagents with
 Tetracarbonyl[2-(phenyl-\kC2'),pyridine-\kN]rhenium(I): Isolation and
 Structural Characterization of Acyl Rhenate Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3649
_journal_page_last               3651
_journal_paper_doi               10.1021/ic980016e
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         C53H43N2O4P2Cl2Re
_chemical_formula_sum            'C53 H43 Cl2 N2 O4 P2 Re'
_chemical_formula_weight         1091.00
_chemical_name_systematic        ' ?'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             12-06-97
_cell_angle_alpha                90
_cell_angle_beta                 121.196(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.747(1)
_cell_length_b                   14.5150(9)
_cell_length_c                   18.162(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      18.4
_cell_volume                     4678.5(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5095
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.192
_refine_ls_abs_structure_details ' ?'
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.564
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     575
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0049 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.061
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          4489
_reflns_number_total             4937
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic980016e.cif
_cod_data_source_block           st987
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0049
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0049 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4678(1)
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_original_formula_sum        C53H43N2O4P2Cl2Re
_cod_database_code               4322893