Crystal structure of bis(?3-iodo)-(?2-iodo)-bis(?2-bis(diphenylphosphine)ethane)tricopper(I) — dimethylformamide (1:1), Cu3I3(C26H24P2)2 · C3H7NO
Le-Qing Fan; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 391–; doi:

data_8103161
_publ_section_title
;
 Crystal structure of
 bis(?3-iodo)-(?2-iodo)-bis(?2-bis(diphenylphosphine)ethane)tricopper(I)
 --- dimethylformamide (1:1), Cu3I3(C26H24P2)2 &#x00B7; C3H7NO
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              391
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C55 H55 Cu3 I3 N O P4'
_chemical_formula_sum            'C55 H55 Cu3 I3 N O P4'
_chemical_formula_weight         1441.20
_chemical_name_systematic
'Bis(<i>\m</i>~3~-iodo)-(<i>\m</i>~2~-iodo)-bis(<i>\m</i>~2~-bis(diphenylphosphine)ethane) -tri-copper(I) dimethylformamide solvate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.278(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.567(3)
_cell_length_b                   12.543(3)
_cell_length_c                   31.248(7)
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4825
_cell_measurement_theta_min      3.0724
_cell_volume                     5709(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD  diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35271
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10022
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+0.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                8523
_reflns_number_total             10022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3428.cff
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8103161