Iodido(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(piperine-1-carbodithioato-κ^2^<i>S</i>,<i>S</i>')copper(II)
Fan, Le-Qing; Acta Crystallographica Section E 64 (2008) m1249–; doi:10.1107/S1600536808028213

data_2219629
_publ_section_title
Iodido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(piperine-1-carbodithioato-\k^2^<i>S</i>,<i>S</i>')copper(II)
_journal_coeditor_code           IM2082
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1249
_journal_paper_doi               10.1107/S1600536808028213
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C6 H10 N S2) I (C12 H8 N2)]'
_chemical_formula_moiety         'C18 H18 Cu I N3 S2'
_chemical_formula_sum            'C18 H18 Cu I N3 S2'
_chemical_formula_weight         530.91
_chemical_name_systematic
;Iodido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N'</i>)(piperine-1-carbodithioato-
\k^2^<i>S</i>,<i>S'</i>)copper(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.408(4)
_cell_length_b                   17.110(10)
_cell_length_c                   18.400(9)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.3338
_cell_volume                     1914.0(19)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14752
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku,2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.6436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                3298
_reflns_number_total             4236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2082.cif
_cod_data_source_block           I
_cod_original_cell_volume        1914(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219629