Proton addition and hydrogen-bond formation in reactions of the dicyano-complex [NBu4][trans-Re(CN)2(dppe)2] with protic reagents
Carvalho, M. Fernanda N. N.; Galvão, Adelino M.; Pombeiro, Armando J. L.; Journal of the Chemical Society, Dalton Transactions  (2000) 3393–; doi:10.1039/b004189k

data_7009876
_publ_section_title
;
 Proton addition and hydrogen-bond formation in reactions of the
 dicyano-complex [NBu4][trans-Re(CN)2(dppe)2] with protic reagents
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3393
_journal_paper_doi               10.1039/b004189k
_journal_year                    2000
_chemical_formula_sum            'C54 H100 F6 N2 O4 P4 Re'
_chemical_formula_weight         1265.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                87.14(2)
_cell_angle_beta                 81.020(10)
_cell_angle_gamma                74.65(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5290(10)
_cell_length_b                   11.251(4)
_cell_length_c                   12.9660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1324.0(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5970
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.349
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             659
_refine_diff_density_max         0.981
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.138
_refine_ls_goodness_of_fit_obs   0.971
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      0.971
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_obs          0.0408
_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^)+(0.0569P)^2^+1.4958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1109
_refine_ls_wR_factor_obs         0.0918
_reflns_number_observed          5362
_reflns_number_total             5676
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004189k.txt
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+1.4958P] 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^)+(0.0569P)^2^+1.4958P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009876