2,5-Bis(1-phenyliminoethyl)pyrazine (bpip): a conjugated metal–metal bridging acceptor ligand and its homodinuclear complexes with low-valent metal centres
Klein, Axel; Kasack, Volker; Reinhardt, Ralf; Sixt, Torsten; Scheiring, Thomas; Zalis, Stanislav; Fiedler, Jan; Kaim, Wolfgang; Journal of the Chemical Society, Dalton Transactions  (1999) 575–; doi:10.1039/a808293f

data_7027156
_publ_section_title
;
 2,5-Bis(1-phenyliminoethyl)pyrazine (bpip): a conjugated metal--metal
 bridging acceptor ligand and its homodinuclear complexes with low-valent
 metal centres
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              575
_journal_paper_doi               10.1039/a808293f
_journal_year                    1999
_chemical_formula_analytical     'C20 H18 N4'
_chemical_formula_moiety         'C20 H18 N4'
_chemical_formula_structural     'C20 H18 N4'
_chemical_formula_sum            'C20 H18 N4'
_chemical_formula_weight         314.38
_chemical_name_common            2,5-Bis(1-phenylimonoethyl)pyrazine
_chemical_name_systematic        2,5-Bis(1-phenyliminoethyl)pyrazine
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            4
_cell_length_a                   6.3013(4)
_cell_length_b                   7.8308(7)
_cell_length_c                   33.242(3)
_cell_measurement_temperature    183(2)
_cell_volume                     1640.3(2)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXLTL-Plus X-DisK'
_computing_molecular_graphics    'SHELXLTL-Plus XP'
_computing_publication_material  SHELXL-94
_computing_structure_refinement  'SHELXL-94 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       Siemens-P4
_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    0.0436
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            2370
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       needles
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0109(25)
_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   1.046
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_obs          0.0480
_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^)+(0.0621P)^2^+0.2949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1449
_refine_ls_wR_factor_obs         0.1201
_reflns_number_observed          1680
_reflns_number_total             2370
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808293fsup1.cif
_cod_data_source_block           bip2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.2949P] 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^)+(0.0621P)^2^+0.2949P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7027156