{Bis[2-(diphenylphosphanyl)phenyl] ether-κ^2^<i>P,P</i>'}(1,1'-dibenzyl-1<i>H</i>,1'<i>H</i>-4,4'bi-1,2,3-triazole-κ^2^<i>N^3^,N</i>^3'^)copper(I) hexafluoridophosphate dichloromethane hemisolvate
Uwe Monkowius; Stefan Ritter; Burkhard König; Hartmut Yersin; Manfred Zabel; Acta Crystallographica Section E 64 (2008) m195–m195; doi:10.1107/S1600536807066342

data_2217135
_publ_section_title
;{Bis[2-(diphenylphosphanyl)phenyl]
 ether-\k^2^<i>P,P</i>'}(1,1'-dibenzyl-1<i>H</i>,1'<i>H</i>-4,4'bi-1,2,3-triazole-\k^2^<i>N^3^,N</i>^3'^)copper(I)
 hexafluoridophosphate dichloromethane hemisolvate
;
_journal_coeditor_code           IM2049
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m195
_journal_page_last               m195
_journal_paper_doi               10.1107/S1600536807066342
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C18 H16 N6) (C36 H28 O P2)] P F6, 0.5C H2 Cl2'
_chemical_formula_moiety         'C54 H44 Cu N6 O P2 +, F6 P -, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C54.5 H45 Cl Cu F6 N6 O P3'
_chemical_formula_weight         1105.88
_chemical_name_systematic
;{Bis[2-(diphenylphosphanyl)phenyl]
ether-\k^2^<i>P,P'</i>}(1,1'-dibenzyl-1<i>H</i>,1'<i>H</i>-4,4'-bi-
1,2,3-triazole-\k^2^<i>N,N'</i>)copper(I)
 hexafluoridophosphate dichloromethane
hemisolvate
;
_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
_cell_angle_alpha                83.300(10)
_cell_angle_beta                 87.330(10)
_cell_angle_gamma                71.990(10)
_cell_formula_units_Z            4
_cell_length_a                   13.5660(10)
_cell_length_b                   14.3710(10)
_cell_length_c                   29.021(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    123
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      1.95
_cell_volume                     5343.5(8)
_computing_cell_refinement       'IPDS Software (Stoe, 1998)'
_computing_data_collection       'IPDS Software (Stoe, 1998)'
_computing_data_reduction        'IPDS Software (Stoe, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      123.0(10)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       rotation
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            49713
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.651
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         21326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                12619
_reflns_number_total             21326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2049.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5343.3(9)
_cod_original_formula_sum        'C54.5 H45 Cl1 Cu1 F6 N6 O1 P3'
_cod_database_code               2217135
_cod_database_fobs_code          2217135