Geometrical and Electronic Structures of Dinuclear Complex Ions {(μ-bpym)[Cu(EAr3)2]2}2+ with Intramolecular "Organic Sandwich" Formation (E = P or As; Ar = Aryl; bpym = 2,2'-Bipyrimidine)
Monika Sieger; Conny Vogler; Axel Klein; Axel Knödler; Matthias Wanner; Jan Fiedler; Stanislav Záliš; Theo L. Snoeck; Wolfgang Kaim; Inorganic Chemistry 44 (2005) 4637–4643; doi:10.1021/ic050207z

data_4309094
_publ_section_title
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Geometrical and Electronic Structures of Dinuclear Complex Ions
{(\m-bpym)[Cu(EAr3)2]2}2+ with Intramolecular "Organic Sandwich"
Formation (E = P or As; Ar = Aryl; bpym = 2,2'-Bipyrimidine)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4637
_journal_page_last               4643
_journal_paper_doi               10.1021/ic050207z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C92 H90 B2 Cu2 F8 N4 P4'
_chemical_formula_weight         1676.26
_chemical_name_common            (bpym)[Cu(P(m-tolyl)3)2]2(BF4)2
_chemical_name_systematic
'[(2,2bipyrimidin)dicopper-bis-tri-meta-tolyl) di-tetrafluoroborat'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.1607(4)
_cell_length_b                   12.11610(10)
_cell_length_c                   21.5496(3)
_cell_measurement_temperature    293(2)
_cell_volume                     8489.48(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.470
_diffrn_measured_fraction_theta_max 0.470
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72526
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    0.642
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       romps
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          1.6mm
_exptl_crystal_size_mid          1.0mm
_exptl_crystal_size_min          0.4mm
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+16.3664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                7668
_reflns_number_total             9603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050207zsi20050207_054848.cif
_cod_data_source_block           c:\crystal\x-red\kai_ms01
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monocli' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+16.3664P] 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^)+(0.1153P)^2^+16.3664P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        8489.48(17)
_cod_original_formula_sum        C92H90B2Cu2F8N4P4
_cod_database_code               4309094