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_7027157
_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     'C92 H78 B2 Cu2 F8 N4 P4'
_chemical_formula_moiety         'C92 H78 B2 Cu2 F8 N4 P4'
_chemical_formula_structural     'C92 H78 B2 Cu2 F8 N4 P4'
_chemical_formula_sum            'C92 H78 B2 Cu2 F8 N4 P4'
_chemical_formula_weight         1664.16
_chemical_name_common
;
(-2,5-Bis(1-phenyliminoethyl)pyrazine)-di-(bis-triphenylphosphinocopper(I))
tetrafluoroborate 
;
_chemical_name_systematic
;
(-2,5-Bis(1-phenyliminoethyl)pyrazine)-di-(bis-triphenylphosphinocopper(I))
tetrafluoroborate        
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.03(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.844(3)
_cell_length_b                   11.111(3)
_cell_length_c                   26.604(6)
_cell_measurement_temperature    183(2)
_cell_volume                     3952.3(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_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_measurement_method       '\w 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7271
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.52
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violett-black
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       fraction
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_obs   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_restrained_S_obs      1.210
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_obs          0.0622
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+8.7620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1844
_refine_ls_wR_factor_obs         0.1516
_reflns_number_observed          4882
_reflns_number_total             6974
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808293fsup1.cif
_cod_data_source_block           ak1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+8.7620P] 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^)+(0.0654P)^2^+8.7620P] 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        3952.2(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027157