Substitution reactivity of the hydrido sulfido bridged dirhenium complex [Re2(µ-H)(µ-Snaph)(CO)8] (naph = 2-naphthyl)
Egold, Hans; Schwarze, Detlef; Flörke, Ulrich; Journal of the Chemical Society, Dalton Transactions  (2002) 1078–; doi:10.1039/b107859c

data_7702712
_publ_section_title
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 Substitution reactivity of the hydrido sulfido bridged dirhenium complex
 [Re2(&#x00B5;-H)(&#x00B5;-Snaph)(CO)8] (naph = 2-naphthyl)
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_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1078
_journal_paper_doi               10.1039/b107859c
_journal_year                    2002
_chemical_formula_moiety         'C35 H23 O7 P Re2 S, C7 H8'
_chemical_formula_sum            'C42 H31 O7 P Re2 S'
_chemical_formula_weight         1083.09
_chemical_name_systematic
; 
\m-hydrido-\m-naphthylthiolato-ax-triphenylphosphine-
heptacarbonyl-dirhenium 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                76.24(2)
_cell_angle_beta                 71.27(2)
_cell_angle_gamma                67.31(2)
_cell_formula_units_Z            2
_cell_length_a                   11.030(6)
_cell_length_b                   12.673(6)
_cell_length_c                   15.972(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     1934.1(16)
_computing_cell_refinement       'Bruker XSCANS (Bruker, 1996)'
_computing_data_collection       'Bruker XSCANS (Bruker, 1996)'
_computing_data_reduction        'Bruker SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      208(2)
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8955
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.398
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.0035(2)
_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_all   1.051
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_obs          0.0355
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0579P)^2^+2.7484P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0927
_refine_ls_wR_factor_obs         0.0873
_reflns_number_observed          7317
_reflns_number_total             8652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107859c.txt
_cod_data_source_block           3g
_cod_depositor_comments
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The following automatic conversions were performed:

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

data item '_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0579P)^2^+2.7484P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w==1/[\s^2^(Fo^2^)+(0.0579P)^2^+2.7484P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               7702712