New Dirhenium(III) Compounds Bridged by Carboxylate Ligands: N(C4H9)4[Re2(OOCCF3)Cl6] and Re2(OOCCCHCo2(CO)6)4Cl2
Andrés Vega; Víctor Calvo; Jorge Manzur; Evgenia Spodine; Jean-Yves Saillard; Inorganic Chemistry 41 (2002) 5382–5387; doi:10.1021/ic020234e

data_4318667
_publ_section_title
;
 New Dirhenium(III) Compounds Bridged by Carboxylate Ligands:
 N(C4H9)4[Re2(OOCCF3)Cl6] and Re2(OOCCCHCo2(CO)6)4Cl2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5382
_journal_page_last               5387
_journal_paper_doi               10.1021/ic020234e
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C8 Cl2 O8 Re2'
_chemical_formula_weight         667.38
_chemical_name_systematic
;
  ?
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.802(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7417(14)
_cell_length_b                   11.5947(17)
_cell_length_c                   12.8756(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1376.7(3)
_computing_data_collection       'Bruker SMART (BRUKER 1996)'
_computing_data_reduction        'Bruker SAINTPLUS V6.02 (BRUKER 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_publication_material  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_refinement  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_solution    'Bruker SHELXTL V6.10(BRUKER 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Siemens SMART 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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7930
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    17.987
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   'empirical (Bruker, 1996)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    3.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.546
_refine_diff_density_min         -2.962
_refine_diff_density_rms         0.397
_refine_ls_extinction_coef       0.00033(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2444
_reflns_number_total             3035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020234e_1.cif
_cod_data_source_block           RE2CL2C08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318667