Crystal structure of bis[μ-1,2-bis(diphenylphosphanyl)ethane-κ^2^<i>P</i>:<i>P</i>']bis[(<i>N</i>,<i>N</i>'-diethylthiourea-κ<i>S</i>)iodidocopper(I)]
Khongsichan, Ladawan; Nimthong-Roldán, Arunpatcha; Pakawatchai, Chaveng; Wongnawa, Sumpun; Acta Crystallographica Section E 71 (2015) m154–m155; doi:10.1107/S2056989015014176

data_2241003
_publ_section_title
;
 Crystal structure of
 bis[\m-1,2-bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>:<i>P</i>']bis[(<i>N</i>,<i>N</i>'-diethylthiourea-\k<i>S</i>)iodidocopper(I)]
;
_journal_coeditor_code           TK5371
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m154
_journal_page_last               m155
_journal_paper_doi               10.1107/S2056989015014176
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 I2 (C26 H24 P2)2 (C5 H12 N2 S)2]'
_chemical_formula_moiety         'C62 H72 Cu2 I2 N4 P4 S2'
_chemical_formula_sum            'C62 H72 Cu2 I2 N4 P4 S2'
_chemical_formula_weight         1442.11
_chemical_name_systematic
Bis[\m-1,2-bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>:<i>P</i>']bis[(<i>N</i>,<i>N</i>'-diethylthiourea-\k<i>S</i>)iodidocopper(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.414(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2150(8)
_cell_length_b                   15.1836(9)
_cell_length_c                   17.1801(10)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.6520
_cell_measurement_theta_min      3.8961
_cell_volume                     3166.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Prospector CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23236
_diffrn_reflns_theta_full        67.006
_diffrn_reflns_theta_max         67.006
_diffrn_reflns_theta_min         3.896
_exptl_absorpt_coefficient_mu    10.366
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.924
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+3.4263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                5556
_reflns_number_total             5564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5371sup1.cf
_cod_data_source_block           I
_cod_database_code               2241003
_shelx_estimated_absorpt_t_min   0.288
_shelx_estimated_absorpt_t_max   0.491
_shelx_hkl_checksum              36628
_shelx_res_checksum              20788
_cod_database_fobs_code 2241003