Preparation, characterisation and reactivity of a series of classical and non-classical rhenium hydride complexes ‡
Albertin, Gabriele; Antoniutti, Stefano; Garcia-Fontán, Soledad; Carballo, Rosa; Padoan, Fabio; Journal of the Chemical Society, Dalton Transactions  (1998) 2071–; doi:10.1039/a801230j

data_7028182
_publ_section_title
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 Preparation, characterisation and reactivity of a series of classical and
 non-classical rhenium hydride complexes&#x200A;&#x2021;
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_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2071
_journal_paper_doi               10.1039/a801230j
_journal_year                    1998
_chemical_formula_sum            'C17 H14 O5 P Re'
_chemical_formula_weight         515.45
_chemical_name_systematic
;
cis-tetracarbonyl-hydride-(diphenyl-methyl-phosphinite)rhenium(I) 
;
_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   located
_atom_sites_solution_primary     Patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                83.84(6)
_cell_angle_beta                 88.46(6)
_cell_angle_gamma                74.28(8)
_cell_formula_units_Z            2
_cell_length_a                   8.498(7)
_cell_length_b                   9.706(8)
_cell_length_c                   11.5359(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     910.6(11)
_computing_cell_refinement       'CAD4 Enraf Nonius'
_computing_data_collection       'CAD4 Enraf Nonius'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'CAD4 Enraf Nonius'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4321
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.781
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
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_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    ref
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_refine_ls_number_reflns         3562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.1029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0862
_refine_ls_wR_factor_obs         0.0828
_reflns_number_observed          3235
_reflns_number_total             3563
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            J801230sup1.cif
_cod_data_source_block           '[ReH(CO)4(PPh2OMe)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.1029P] 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^)+(0.0626P)^2^+0.1029P] 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_original_cell_volume        910.7(11)
_cod_database_code               7028182