Bis{μ-(<i>E</i>)-methyl 4-[(2-carbamothioylhydrazinylidene)methyl]benzoate-κ^2^<i>S</i>:<i>S</i>}bis[iodido(triphenylphosphane-κ<i>P</i>)copper(I)]
Mandal, Soumik; Nethi, Vamsidhar; Gupta, Parna; Acta Crystallographica Section E 67 (2011) m1535–; doi:10.1107/S1600536811041845

data_2232216
_publ_section_title
;
 Bis{\m-(<i>E</i>)-methyl
 4-[(2-carbamothioylhydrazinylidene)methyl]benzoate-\k^2^<i>S</i>:<i>S</i>}bis[iodido(triphenylphosphane-\k<i>P</i>)copper(I)]
;
_journal_coeditor_code           DS2140
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1535
_journal_paper_doi               10.1107/S1600536811041845
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 I2 (C10 H11 N3 O2 S)2 (C18 H15 P)2]'
_chemical_formula_moiety         'C56 H52 Cu2 I2 N6 O4 P2 S2'
_chemical_formula_sum            'C56 H52 Cu2 I2 N6 O4 P2 S2'
_chemical_formula_weight         1380.02
_chemical_name_systematic
;
Bis{\m-(<i>E</i>)-methyl 4-[(2-carbamothioylhydrazinylidene)methyl]benzoate-
\k^2^<i>S</i>:<i>S</i>}bis[iodido(triphenylphosphane-\k<i>P</i>)copper(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                108.627(4)
_cell_angle_beta                 101.655(4)
_cell_angle_gamma                105.044(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6319(16)
_cell_length_b                   11.945(2)
_cell_length_c                   13.581(4)
_cell_measurement_reflns_used    4585
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.30
_cell_volume                     1358.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22347
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.818
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0265P)^2^+0.8634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                4560
_reflns_number_total             5922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2140.cif
_cod_data_source_block           I
_cod_original_cell_volume        1359.0(5)
_cod_database_code               2232216
_cod_database_fobs_code          2232216