Rhenium(I) tris(carbonyl) complexes with soft scorpionates
Raquel Garcia; António Paulo; Ângela Domingos; Isabel Santos; Dalton Trans.  (2003) 2757–2760; doi:10.1039/b302899b

data_7012948
_publ_section_title
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 Rhenium(I) tris(carbonyl) complexes with soft scorpionates
;
_journal_issue                   13
_journal_name_full               'Dalton Trans.'
_journal_page_first              2757
_journal_page_last               2760
_journal_paper_doi               10.1039/b302899b
_journal_year                    2003
_chemical_formula_structural     '[Re{MeB(timMe)3}(CO)3].C4H8O'
_chemical_formula_sum            'C20 H26 B N6 O4 Re S3'
_chemical_formula_weight         707.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                74.08(2)
_cell_angle_beta                 68.28(2)
_cell_angle_gamma                63.490(10)
_cell_formula_units_Z            4
_cell_length_a                   14.053(3)
_cell_length_b                   15.030(3)
_cell_length_c                   15.128(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      7.5
_cell_volume                     2633.3(10)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MOLEN
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-Enraf-Nonius
_diffrn_measurement_method       \w/2\qscans
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9584
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        19.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   'empirical via\y-scan North et al (1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.248
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_obs          0.0592
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+9.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1302
_refine_ls_wR_factor_obs         0.0908
_reflns_number_observed          5655
_reflns_number_total             9199
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b302899b.txt
_cod_data_source_block           '[raquel.remesz3]remesz3b'
_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^)+(0.0296P)^2^+9.1667P] 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^)+(0.0296P)^2^+9.1667P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2633.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012948