Bis(isopropyltriphenylphosphonium) di-μ-iodido-bis[iodidocopper(I)]
Jalilian, Ehsan; Lidin, Sven; Acta Crystallographica Section E 66 (2010) m432–m433; doi:10.1107/S1600536810010196

data_2225516
_publ_section_title
;
 Bis(isopropyltriphenylphosphonium) di-\m-iodido-bis[iodidocopper(I)]
;
_journal_coeditor_code           DN2549
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m432
_journal_page_last               m433
_journal_paper_doi               10.1107/S1600536810010196
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C21 H22 P)2 [Cu2 I4]'
_chemical_formula_moiety         '2(C21 H22 P +), Cu2 I4 2-'
_chemical_formula_sum            'C42 H44 Cu2 I4 P2'
_chemical_formula_weight         1245.4
_chemical_name_systematic
;
Bis(isopropyltriphenylphosphonium) di-\m-iodido-bis[iodidocopper(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'
_cell_angle_alpha                90
_cell_angle_beta                 94.91000
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.55030(10)
_cell_length_b                   12.24220(10)
_cell_length_c                   15.26190(10)
_cell_measurement_reflns_used    35772
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.2186
_cell_measurement_theta_min      4.2445
_cell_volume                     2150.13(3)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 1999)'
_computing_publication_material
'<i>JANA2000</i> (Petricek <i>et al.</i>,  2000)'
_computing_structure_refinement
'<i>JANA2000</i> (Petricek <i>et al.</i>,  2000)'
_computing_structure_solution
'<i>SUPERFLIP</i> (Oszl\'anyi & S\"ut\>o, 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 diffractometer with a Sapphire-3 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59726
_diffrn_reflns_theta_full        32.24
_diffrn_reflns_theta_max         32.28
_diffrn_reflns_theta_min         4.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.92311
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.3435
_exptl_crystal_size_mid          0.2377
_exptl_crystal_size_min          0.1072
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       64(4)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     227
_refine_ls_number_reflns         7235
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.0476
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0025I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                5970
_reflns_number_total             7235
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dn2549.cif
_cod_data_source_block           I
_cod_original_cell_volume        2150.14(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225516
_cod_database_fobs_code          2225516