#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:38:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179339 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323643
loop_
_publ_author_name
'Jian Lu'
'Gerardo Crisci'
'Tianyan Niu'
'Allan J. Jacobson'
_publ_section_title
;
 A Polymeric Structure Containing Cu2Cl2 Units Bridged by 4,4'-Bipyridine:
 (PPh3)2Cu2(μ-Cl)2(μ-4,4'-bipyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5140
_journal_page_last               5141
_journal_paper_doi               10.1021/ic9705507
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        '(PPh3)3CuCl and 4,4'-bipyridine '
_chemical_formula_analytical     C23H19ClCuNP
_chemical_formula_moiety         C23H19ClCuNP
_chemical_formula_structural     C46H38Cl2Cu2N2P2
_chemical_formula_sum            'C23 H19 Cl Cu N P'
_chemical_formula_weight         439.35
_chemical_name_common
;
(Triphenylphosphine)(4,4'-bipyridine)copper(I)chloride
;
_chemical_name_systematic
;                      
(Triphenylphosphine)(4,4'-bipyridine)copper(I)chloride
;
_chemical_temperature_decomposition 463
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                105.640(10)
_cell_angle_beta                 105.300(10)
_cell_angle_gamma                94.91(2)
_cell_formula_units_Z            2
_cell_length_a                   9.080(2)
_cell_length_b                   9.295(2)
_cell_length_c                   13.086(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1011.1(4)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        RC85
_computing_molecular_graphics    'Diamond, Xpma and Zortep'
_computing_publication_material  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'ω scan'
_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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3614
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.246
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_restrained_S_obs      1.290
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_obs          0.0460
_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1516
_refine_ls_wR_factor_obs         0.1475
_reflns_number_observed          3016
_reflns_number_total             3614
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9705507.cif
_cod_data_source_block           IC9705507
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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        1011.1(3)
_cod_database_code               4323643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.06005(5) 0.47999(5) 0.40171(4) 0.0393(2) Uani 1 d . .
P P 0.02302(10) 0.29184(10) 0.24866(7) 0.0293(2) Uani 1 d . .
Cl Cl 0.15916(11) 0.40723(10) 0.56902(8) 0.0394(3) Uani 1 d . .
N N 0.2208(4) 0.6699(3) 0.4363(3) 0.0381(7) Uani 1 d . .
C1 C 0.3676(5) 0.6816(5) 0.4957(5) 0.0625(14) Uani 1 d . .
C2 C 0.4802(6) 0.8073(5) 0.5202(5) 0.067(2) Uani 1 d . .
C3 C 0.4421(4) 0.9311(4) 0.4857(3) 0.0362(8) Uani 1 d . .
C4 C 0.2893(5) 0.9180(5) 0.4242(4) 0.0530(11) Uani 1 d . .
C5 C 0.1843(5) 0.7880(5) 0.4008(4) 0.0505(11) Uani 1 d . .
C11 C -0.0742(4) 0.3292(4) 0.1199(3) 0.0344(8) Uani 1 d . .
C12 C -0.0294(6) 0.2871(5) 0.0230(3) 0.0487(10) Uani 1 d . .
C13 C -0.1145(7) 0.3156(6) -0.0724(4) 0.0653(14) Uani 1 d . .
C14 C -0.2423(7) 0.3829(7) -0.0735(5) 0.079(2) Uani 1 d . .
C15 C -0.2854(7) 0.4274(7) 0.0221(6) 0.081(2) Uani 1 d . .
C16 C -0.2007(5) 0.4045(5) 0.1212(4) 0.0539(11) Uani 1 d . .
C21 C -0.0899(4) 0.1119(4) 0.2356(3) 0.0320(8) Uani 1 d . .
C22 C -0.1759(5) 0.0095(4) 0.1323(3) 0.0446(9) Uani 1 d . .
C23 C -0.2603(6) -0.1262(5) 0.1273(4) 0.0566(12) Uani 1 d . .
C24 C -0.2586(6) -0.1603(5) 0.2240(5) 0.0596(13) Uani 1 d . .
C25 C -0.1742(6) -0.0613(5) 0.3266(4) 0.0608(12) Uani 1 d . .
C26 C -0.0907(5) 0.0783(5) 0.3333(4) 0.0475(10) Uani 1 d . .
C31 C 0.2039(4) 0.2389(4) 0.2257(3) 0.0344(8) Uani 1 d . .
C32 C 0.2254(5) 0.0895(5) 0.1850(4) 0.0456(10) Uani 1 d . .
C33 C 0.3668(5) 0.0605(6) 0.1695(4) 0.0593(12) Uani 1 d . .
C34 C 0.4869(5) 0.1801(7) 0.1936(5) 0.0686(14) Uani 1 d . .
C35 C 0.4669(5) 0.3285(6) 0.2354(5) 0.0633(13) Uani 1 d . .
C36 C 0.3253(5) 0.3589(5) 0.2511(4) 0.0458(10) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Cu P 119.63(9) . . ?
N Cu Cl 100.89(10) . 2_566 ?
P Cu Cl 117.92(4) . 2_566 ?
N Cu Cl 99.79(9) . . ?
P Cu Cl 112.55(4) . . ?
Cl Cu Cl 103.35(3) 2_566 . ?
N Cu Cu 106.82(9) . 2_566 ?
P Cu Cu 133.33(4) . 2_566 ?
Cl Cu Cu 52.21(3) 2_566 2_566 ?
Cl Cu Cu 51.14(3) . 2_566 ?
C11 P C21 102.5(2) . . ?
C11 P C31 102.7(2) . . ?
C21 P C31 103.5(2) . . ?
C11 P Cu 115.37(12) . . ?
C21 P Cu 117.74(12) . . ?
C31 P Cu 113.06(12) . . ?
Cu Cl Cu 76.65(3) 2_566 . ?
C1 N C5 116.4(3) . . ?
C1 N Cu 121.5(3) . . ?
C5 N Cu 122.1(3) . . ?
N C1 C2 123.4(4) . . ?
C3 C2 C1 120.4(4) . . ?
C2 C3 C4 115.7(4) . . ?
C2 C3 C3 121.7(4) . 2_676 ?
C4 C3 C3 122.5(4) . 2_676 ?
C5 C4 C3 120.7(4) . . ?
N C5 C4 123.4(4) . . ?
C16 C11 C12 119.7(4) . . ?
C16 C11 P 116.3(3) . . ?
C12 C11 P 124.0(3) . . ?
C13 C12 C11 119.7(5) . . ?
C14 C13 C12 121.0(5) . . ?
C13 C14 C15 119.7(4) . . ?
C14 C15 C16 121.4(5) . . ?
C11 C16 C15 118.4(5) . . ?
C26 C21 C22 119.7(4) . . ?
C26 C21 P 117.8(3) . . ?
C22 C21 P 122.5(3) . . ?
C23 C22 C21 120.0(4) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C24 C23 120.8(4) . . ?
C24 C25 C26 119.8(4) . . ?
C21 C26 C25 119.5(4) . . ?
C32 C31 C36 119.9(3) . . ?
C32 C31 P 124.0(3) . . ?
C36 C31 P 116.1(3) . . ?
C33 C32 C31 119.9(4) . . ?
C32 C33 C34 120.2(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 120.1(4) . . ?
C35 C36 C31 119.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N 2.057(3) . ?
Cu P 2.1996(11) . ?
Cu Cl 2.3979(11) 2_566 ?
Cu Cl 2.4339(11) . ?
Cu Cu 2.9965(10) 2_566 ?
P C11 1.822(4) . ?
P C21 1.827(4) . ?
P C31 1.830(4) . ?
Cl Cu 2.3980(11) 2_566 ?
N C1 1.333(5) . ?
N C5 1.337(5) . ?
C1 C2 1.390(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.385(6) . ?
C3 C3 1.480(7) 2_676 ?
C4 C5 1.382(6) . ?
C11 C16 1.396(6) . ?
C11 C12 1.401(6) . ?
C12 C13 1.389(7) . ?
C13 C14 1.363(9) . ?
C14 C15 1.376(10) . ?
C15 C16 1.404(7) . ?
C21 C26 1.398(6) . ?
C21 C22 1.401(5) . ?
C22 C23 1.394(6) . ?
C23 C24 1.383(7) . ?
C24 C25 1.381(7) . ?
C25 C26 1.415(6) . ?
C31 C32 1.398(6) . ?
C31 C36 1.402(5) . ?
C32 C33 1.389(6) . ?
C33 C34 1.395(7) . ?
C34 C35 1.387(8) . ?
C35 C36 1.395(6) . ?
