Bis(ethylenediamine)copper(II) bis(<i>O</i>,<i>O</i>'-diethyl dithiophosphate)
Fun, Hoong-Kun; Hao, Qingli; Ma, Haibo; Yang, Xujie; Lu, Lude; Wang, Xin; Chantrapromma, Suchada; Razak, Ibrahim Abdul; Usman, Anwar; Acta Crystallographica Section C 58 (2002) m87–m88; doi:10.1107/S0108270101020789

data_2012518
_publ_section_title
;
 Bis(ethylenediamine)copper(II) bis(<i>O</i>,<i>O</i>'-diethyl
 dithiophosphate)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m87
_journal_page_last               m88
_journal_paper_doi               10.1107/S0108270101020789
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C2 H8 N2)] (C4 H10 O2 P S2)2'
_chemical_formula_moiety         'C4 H16 Cu N4 2+, 2C4 H10 O2 P S2 1-'
_chemical_formula_sum            'C12 H36 Cu N4 O4 P2 S4'
_chemical_formula_weight         554.22
_chemical_name_systematic
;
Bis(ethylenediamine)copper(II) bis(O,O'-diethyl dithiophosphato-S,S')
;
_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                 111.1570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6683(3)
_cell_length_b                   6.94090(10)
_cell_length_c                   13.58890(10)
_cell_measurement_reflns_used    5321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.49
_cell_volume                     1290.25(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0888
_diffrn_reflns_av_sigmaI/netI    .1006
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8941
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  .8580
_exptl_absorpt_correction_T_min  .6485
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             582
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         .547
_refine_diff_density_min         -1.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .919
_refine_ls_R_factor_all          .0741
_refine_ls_R_factor_gt           .0452
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0254P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0989
_refine_ls_wR_factor_ref         .1059
_reflns_number_gt                2125
_reflns_number_total             3144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1146.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012518
_cod_database_fobs_code          2012518