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_7009875
_publ_section_title
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 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            'C60 H60 N2 O2 P4 Re'
_chemical_formula_weight         1151.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.48
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.713
_cell_length_b                   13.432
_cell_length_c                   17.179
_cell_measurement_temperature    293(2)
_cell_volume                     2685.488
_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           CuK\a
_diffrn_radiation_wavelength     1.54247
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5303
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    5.344
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1170
_refine_diff_density_max         2.017
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0042(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_all   1.090
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_obs          0.0810
_refine_ls_shift/esd_max         0.093
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1341P)^2^+19.9523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2645
_refine_ls_wR_factor_obs         0.1999
_reflns_number_observed          3214
_reflns_number_total             5085
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004189k.txt
_cod_data_source_block           Complex2b
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1341P)^2^+19.9523P] 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^)+(0.1341P)^2^+19.9523P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2685.5
_cod_database_code               7009875