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_4318668
_publ_section_title
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 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            'C36 H4 Cl2 Co8 O32 Re2'
_chemical_formula_weight         1863.13
_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_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                 96.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.215(3)
_cell_length_b                   25.640(7)
_cell_length_c                   10.474(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2726.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5085
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    6.976
_exptl_absorpt_correction_T_max  0.5422
_exptl_absorpt_correction_T_min  0.2002
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3232
_reflns_number_total             4803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020234e_2.cif
_cod_data_source_block           rewired
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318668