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_7702716
_publ_section_title
;
 Substitution reactivity of the hydrido sulfido bridged dirhenium complex
 [Re2(&#x00B5;-H)(&#x00B5;-Snaph)(CO)8] (naph = 2-naphthyl)
;
_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         'C22 H13 N O7 Re2 S'
_chemical_formula_sum            'C22 H13 N O7 Re2 S'
_chemical_formula_weight         806.79
_chemical_name_systematic
; 
\m-hydrido-\m-naphthylthiolato-ax-pyridine-heptacarbonyl-
dirhenium 
;
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.464(5)
_cell_length_b                   15.262(4)
_cell_length_c                   20.333(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.004
_cell_measurement_theta_min      15.071
_cell_volume                     4799(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6828
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.209
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.00031(4)
_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_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     705
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                3548
_reflns_number_total             5936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107859c.txt
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7702716