Bis[(1,1,2,3,3-pentacyanopropenido-<i>N</i>^1^:<i>N</i>^2^)bis(triphenylphosphine-<i>P</i>)copper(I)]
Dvorský, Andrej; Kožíšek, Jozef; Jäger, Lothar; Tretner, Carola; Acta Crystallographica Section C 53 (1997) 556–559; doi:10.1107/S0108270196015211

data_2006148
_publ_section_title
Bis[(1,1,2,3,3-pentacyanopropenido-<i>N</i>^1^:<i>N</i>^2^)bis(triphenylphosphine-<i>P</i>)copper(I)]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              556
_journal_page_last               559
_journal_paper_doi               10.1107/S0108270196015211
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'Cu C44 H30 N10 P2'
_chemical_formula_iupac          '[Cu (C8 N5) (C18 H15 P)2]2'
_chemical_formula_structural     '[Cu(Ph3P)2(C(CN)(C(CN)2)2]2'
_chemical_formula_sum            'C88 H60 Cu2 N10 P4'
_chemical_formula_weight         1508.42
_chemical_name_systematic
;
 Bis(triphenylphospine)1,1,2,3,3-pentacyanpropenide copper(I)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.798(5)
_cell_length_b                   20.533(9)
_cell_length_c                   13.850(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.9
_cell_measurement_theta_min      4.0
_cell_volume                     3799(3)
_computing_cell_refinement       'Syntex P21 software'
_computing_data_collection       'Syntex P21 software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SYNTEX P21 4-circle '
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6776
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type
'empirical via \y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      1.31(3)
_exptl_crystal_density_method
'flotation in nitrobenzene and CCl~4~ solution'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.907
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_obs          .0436
_refine_ls_shift/esd_max         -0.157
_refine_ls_shift/esd_mean        0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1034
_refine_ls_wR_factor_obs         .0815
_reflns_number_observed          3427
_reflns_number_total             6776
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1037.cif
_cod_data_source_block           ad02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0376P)^2^] 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^)+(0.0376P)^2^]
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        3799.(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006148