A Polymeric Structure Containing Cu2Cl2 Units Bridged by 4,4'-Bipyridine: (PPh3)2Cu2(μ-Cl)2(μ-4,4'-bipyridine)
Jian Lu; Gerardo Crisci; Tianyan Niu; Allan J. Jacobson; Inorganic Chemistry 36 (1997) 5140–5141; doi:10.1021/ic9705507

data_4323643
_publ_section_title
;
 A Polymeric Structure Containing Cu2Cl2 Units Bridged by 4,4'-Bipyridine:
 (PPh3)2Cu2(\m-Cl)2(\m-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       '\w 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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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