Crystal structure of tetrakis(isopropyldiphenylphosphine)di(μ- iodo)dicopper(I), Cu~2~I~2~(PC~17~H~17~)~4~
M. Fettouhi; Z. S. Seddigi; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 137–138; doi:

data_8101719
_publ_section_title
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Crystal structure of tetrakis(isopropyldiphenylphosphine)di(\m-
iodo)dicopper(I), Cu~2~I~2~(PC~17~H~17~)~4~
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              137
_journal_page_last               138
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C60 H68 Cu2 I2 P4'
_chemical_formula_sum            'C60 H68 Cu2 I2 P4'
_chemical_formula_weight         1293.90
_chemical_name_systematic
; 
 tetrakis(isopropyldiphenylphosphine)di(\m-iodo)dicopper(I)
;
_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                70.2420(10)
_cell_angle_beta                 70.5100(10)
_cell_angle_gamma                70.8080(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8683(6)
_cell_length_b                   11.5289(7)
_cell_length_c                   13.0918(7)
_cell_measurement_reflns_used    9091
_cell_measurement_temperature    294
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.71
_cell_volume                     1411.59(14)
_computing_cell_refinement       'Bruker Axs Saint 5.0'
_computing_data_collection       'Bruker Axs Smart Apex 5.05'
_computing_data_reduction        'Bruker Axs SHELXTL NT 5.10'
_computing_molecular_graphics    'Bruker Axs SHELXTL NT 5.10'
_computing_publication_material  'Bruker Axs SHELXTL NT 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9091
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.6566
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                5450
_reflns_number_total             6345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1458.cff
_cod_data_source_block           copper
_cod_depositor_comments
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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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101719