Bis[μ-bis(diphenylphosphanyl)methane-κ^2^<i>P</i>:<i>P</i>'](μ-1-ethylthiourea-κ^2^<i>S</i>:<i>S</i>)bis[iodidocopper(I)] acetonitrile sesquisolvate
Nimthong, Ruthairat; Wattanakanjana, Yupa; Pakawatchai, Chaveng; Acta Crystallographica Section E 69 (2013) m68–m69; doi:10.1107/S1600536812050970

data_2237261
_publ_section_title
;
 Bis[\m-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>'](\m-1-ethylthiourea-\k^2^<i>S</i>:<i>S</i>)bis[iodidocopper(I)]
 acetonitrile sesquisolvate
;
_journal_coeditor_code           ZL2525
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m68
_journal_page_last               m69
_journal_paper_doi               10.1107/S1600536812050970
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu2 I2 (C3 H8 N2 S) (C25 H22 P2)2], 1.5C2 H3 N'
_chemical_formula_moiety         'C53 H52 Cu2 I2 N2 P4 S, 1.5(C2 H3 N)'
_chemical_formula_sum            'C56 H56.5 Cu2 I2 N3.5 P4 S'
_chemical_formula_weight         1315.37
_chemical_name_systematic
;
Bis[\m-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>'](\m-1-
ethylthiourea-\k^2^<i>S</i>:<i>S</i>)bis[iodidocopper(I)]
acetonitrile sesquisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.7200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7751(6)
_cell_length_b                   24.5147(11)
_cell_length_c                   18.0172(8)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.31
_cell_volume                     5652.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53066
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10863
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                9108
_reflns_number_total             10863
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2525.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C56 H56.5 Cu2 I2 N3.5 P4 S1'
_cod_database_code               2237261
_cod_database_fobs_code          2237261