Two different types of 2-thienyl bridge in dinuclear manganese and rhenium compounds
Deeming, Antony J.; Shinhmar, Mukesh K.; Arce, Alejandro J.; De Sanctis, Ysaura; Journal of the Chemical Society, Dalton Transactions  (1999) 1153–; doi:10.1039/a809845j

data_7702363
_publ_section_title
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 Two different types of 2-thienyl bridge in dinuclear manganese and
 rhenium compounds
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_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1153
_journal_paper_doi               10.1039/a809845j
_journal_year                    1999
_chemical_formula_structural     '[Re2(Ph2PC4H3S)(CO)8]'
_chemical_formula_sum            'C24 H13 O8 P Re2 S'
_chemical_formula_weight         864.77
_chemical_name_systematic
; 
 [Re2(mu-Ph2PC4H3S)(CO)8] (COMPOUND 4 IN DALTON PAPER 8/09845J)
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.781(5)
_cell_length_b                   16.863(5)
_cell_length_c                   20.407(7)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      6.5
_cell_volume                     5086(3)
_computing_cell_refinement       'SHELXTL PLUS'
_computing_data_collection       'SHELXTL PLUS'
_computing_data_reduction        'SHELXTL PLUS'
_computing_molecular_graphics    'SHELXTL PLUS'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3v/m'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4392
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.702
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   'semi-empirical, psi-scans'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.684
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.00120(8)
_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   1.034
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+9.9952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1146
_refine_ls_wR_factor_obs         0.0995
_reflns_number_observed          3387
_reflns_number_total             4392
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809845j.txt
_cod_data_source_block           str405
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+9.9952P] 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^)+(0.0668P)^2^+9.9952P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5086.5(29)
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               7702363