Oxo Ligand Reactivity in the [ReO2L4]+ Complex of 1-Methylimidazole. Preparation and Crystal Structures of Salts Containing the ReOL43+ Core and Apical CH3O-, BF3O2-, and (CH3O)2PO2- Groups
Suzanne Bélanger; André L. Beauchamp; Inorganic Chemistry 36 (1997) 3640–3647; doi:10.1021/ic970067w

data_4323535
_publ_section_title
;
 Oxo Ligand Reactivity in the [ReO2L4]+ Complex of 1-Methylimidazole.
 Preparation and Crystal Structures of Salts Containing the ReOL43+ Core
 and Apical CH3O-, BF3O2-, and (CH3O)2PO2- Groups
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3640
_journal_page_last               3647
_journal_paper_doi               10.1021/ic970067w
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C16 H24 B F3 I3 N8 O2 Re'
_chemical_formula_weight         995.15
_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-93 (Sheldrick,1995)'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 103.67(3)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   13.373(4)
_cell_length_b                   13.237(3)
_cell_length_c                   16.689(6)
_cell_measurement_temperature    295(2)
_cell_volume                     2870.6(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_theta_max         69.82
_diffrn_reflns_theta_min         3.40
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.108
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-93 (Sheldrick,1995)'
_refine_ls_goodness_of_fit_all   0.877
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_restrained_S_obs      1.039
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_obs          0.0445
_refine_ls_shift/esd_max         0.081
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1007
_refine_ls_wR_factor_obs         0.0939
_reflns_number_observed          3470
_reflns_number_total             5427
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970067w_3.cif
_cod_data_source_block           III
_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^)+(0.0299P)^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^)+(0.0299P)^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 
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_cod_database_code               4323535