μ-1,2-Ethanediylbis(diphenylphosphine)-κ^2^<i>P</i>:<i>P</i>'-bis{acetato[1,2-ethanediylbis(diphenylphosphine)-κ^2^<i>P</i>,<i>P</i>']copper(I)} diethyl ether disolvate
Morawitz, Thorsten; Lerner, Hans-Wolfram; Bru Roig, Miriam; Bolte, Michael; Acta Crystallographica Section E 61 (2005) m2201–m2203; doi:10.1107/S1600536805031089

data_2207308
_publ_section_title
;\m-1,2-Ethanediylbis(diphenylphosphine)-\k^2^<i>P</i>:<i>P</i>'-bis{acetato[1,2-ethanediylbis(diphenylphosphine)-\k^2^<i>P</i>,<i>P</i>']copper(I)}
 diethyl ether disolvate
;
_journal_coeditor_code           NC6048
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2201
_journal_page_last               m2203
_journal_paper_doi               10.1107/S1600536805031089
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)2 (C26 H24 P2)3], 2C4 H10 O'
_chemical_formula_moiety         'C82 H78 Cu2 O4 P6, 2C4 H10 O'
_chemical_formula_sum            'C90 H98 Cu2 O6 P6'
_chemical_formula_weight         1588.58
_chemical_name_systematic
;
\m-1,2-Ethanediylbis(diphenylphosphine)-\k^2^P:P'-bis{acetato[1,2-
ethanediylbis(diphenylphosphine)-\k^2^P,P']copper(I)} diethyl ether
disolvate
;
_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-97
_cell_angle_alpha                85.069(6)
_cell_angle_beta                 83.287(6)
_cell_angle_gamma                61.629(5)
_cell_formula_units_Z            1
_cell_length_a                   12.6520(9)
_cell_length_b                   12.8760(9)
_cell_length_c                   14.2907(11)
_cell_measurement_reflns_used    42635
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.6
_cell_volume                     2033.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       \w
_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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42630
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.44
_refine_diff_density_max         3.039
_refine_diff_density_min         -1.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.067P)^2^+33.8808P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.2911
_reflns_number_gt                6686
_reflns_number_total             7379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6048.cif
_cod_data_source_block           3
_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_database_code               2207308
_cod_database_fobs_code          2207308