#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003786
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume     C51
_journal_page_first     1529
_journal_page_last     1531
_publ_section_title
;
cis-Chloro(isothiocyanato)bis(1,10-phenanthroline)copper(II),
 cis-[CuCl(NCS)(phen)~2~]
;
_chemical_formula_moiety     'C25 H16 Cl Cu N5 S'
_chemical_formula_sum     'C25 H16 Cl Cu N5 S'
_chemical_formula_structural     '(Cu Cl (N C S) (C12 N2 H8)2)'
_chemical_formula_weight     517.50
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     10.828(6)
_cell_length_b     16.339(3)
_cell_length_c     15.034(6)
_cell_angle_alpha     90
_cell_angle_beta     125.50(2)
_cell_angle_gamma     90
_cell_volume     2165(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.59
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     7.5
_cell_measurement_theta_max     17.5
_exptl_absorpt_coefficient_mu     1.25
_cell_measurement_temperature     293
_exptl_crystal_description     'square prism'
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_colour     'light green'
_diffrn_measurement_device     'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method     '\q/2\q'
_exptl_absorpt_correction_type     '\y scan'
_exptl_absorpt_correction_T_min     .928
_exptl_absorpt_correction_T_max     .998
_diffrn_reflns_number     '?'
_reflns_number_total     3789
_reflns_number_observed     2048
_reflns_observed_criterion     '>3\s(I)'
_diffrn_reflns_av_R_equivalents     '?'
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     1
_diffrn_standards_interval_time     167
_diffrn_standards_decay_%     0.6
_refine_ls_structure_factor_coef     'F'
_refine_ls_R_factor_obs     0.043
_refine_ls_wR_factor_obs     0.046
_refine_ls_goodness_of_fit_obs     1.26
_refine_ls_number_reflns     2048
_refine_ls_number_parameters     362
_refine_ls_hydrogen_treatment     'refall'
_refine_ls_weighting_scheme     'calc w = 1/(\s^2^(F) + 0.0004F^2^)'
_refine_ls_shift/esd_max     0.01
_refine_diff_density_max     0.39
_refine_diff_density_min     -0.34
_refine_ls_extinction_method     '?'
_refine_ls_extinction_coef     '?'
_atom_type_scat_source
;
Cromer & Mann (1968)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cu 0.31806(6) -0.24277(4) -0.26375(5) 0.0314(1)
    Cl 0.1924(1) -0.14544(9) -0.1933(1) 0.0412(4)
    S 0.5550(2) -0.0544(1) -0.3551(1) 0.0591(6)
    N1 0.3956(4) -0.1527(3) -0.3044(3) 0.044(1)
    N2 0.2210(4) -0.3379(3) -0.2369(3) 0.030(1)
    N3 0.1308(4) -0.2617(3) -0.4214(3) 0.032(1)
    N4 0.5235(4) -0.2587(3) -0.1142(3) 0.030(1)
    N5 0.4464(4) -0.3418(3) -0.2973(3) 0.034(1)
    C1 0.4611(5) -0.1131(3) -0.3259(4) 0.034(1)
    C2 0.2652(5) -0.3739(4) -0.1437(4) 0.038(1)
    C3 0.1892(6) -0.4402(4) -0.1397(4) 0.042(2)
    C4 0.0640(5) -0.4705(4) -0.2324(4) 0.046(3)
    C5 0.0144(5) -0.4344(4) -0.3318(4) 0.039(1)
    C6 -0.1168(6) -0.4617(4) -0.4364(4) 0.052(3)
    C7 -0.1600(6) -0.4251(4) -0.5297(4) 0.054(3)
    C8 -0.0781(5) -0.3560(4) -0.5293(4) 0.039(1)
    C9 -0.1136(6) -0.3142(4) -0.6227(4) 0.052(3)
    C10 -0.0289(6) -0.2493(4) -0.6143(4) 0.047(3)
    C11 0.0911(6) -0.2245(4) -0.5114(4) 0.039(1)
    C12 0.0486(5) -0.3274(3) -0.4297(4) 0.032(1)
    C13 0.0935(5) -0.3669(3) -0.3302(4) 0.032(1)
    C14 0.5635(5) -0.2169(4) -0.0262(4) 0.042(2)
    C15 0.6988(6) -0.2295(4) 0.0755(4) 0.049(3)
    C16 0.7962(6) -0.2875(4) 0.0863(4) 0.046(3)
    C17 0.7597(5) -0.3326(3) -0.0039(4) 0.033(1)
    C18 0.8554(6) -0.3953(4) -0.0002(4) 0.048(3)
    C19 0.8171(6) -0.4367(4) -0.0891(4) 0.049(3)
    C20 0.6771(5) -0.4218(3) -0.1941(4) 0.038(1)
    C21 0.6282(5) -0.4640(4) -0.2902(4) 0.047(1)
    C22 0.4967(6) -0.4452(4) -0.3831(4) 0.052(3)
    C23 0.4087(6) -0.3825(4) -0.3852(4) 0.043(2)
    C24 0.5794(5) -0.3617(3) -0.2025(4) 0.032(1)
    C25 0.6210(5) -0.3157(3) -0.1041(4) 0.030(1)
    H2 0.340(4) -0.357(3) -0.091(3) 0.04(1)
    H3 0.222(4) -0.463(3) -0.083(3) 0.03(1)
    H4 0.008(5) -0.514(3) -0.235(4) 0.08(3)
    H6 -0.152(4) -0.502(2) -0.426(3) 0.03(1)
    H7 -0.234(4) -0.449(3) -0.597(3) 0.03(1)
    H9 -0.187(4) -0.328(3) -0.687(3) 0.05(1)
    H10 -0.047(5) -0.226(3) -0.673(4) 0.06(2)
    H11 0.150(4) -0.187(3) -0.505(3) 0.03(1)
    H14 0.499(4) -0.180(2) -0.040(3) 0.03(1)
    H15 0.721(4) -0.197(3) 0.137(3) 0.04(1)
    H16 0.889(4) -0.301(3) 0.158(3) 0.05(1)
    H18 0.958(4) -0.402(3) 0.072(3) 0.04(1)
    H19 0.861(5) -0.482(3) -0.088(4) 0.06(2)
    H21 0.684(5) -0.499(3) -0.281(3) 0.05(1)
    H22 0.472(5) -0.465(3) -0.436(4) 0.06(1)
    H23 0.316(4) -0.368(3) -0.452(3) 0.03(1)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    Cu 0.0277(2) -0.0037(3) 0.0107(2) 0.0316(3) 0.0018(3) 0.0263(2)
    Cl 0.0383(5) 0.0014(6) 0.0240(4) 0.0386(8) -0.0009(6) 0.0459(6)
    S 0.0533(6) -0.0085(8) 0.0338(5) 0.069(1) 0.0124(8) 0.0574(7)
    N1 0.044(2) -0.007(2) 0.026(1) 0.046(3) 0.003(2) 0.043(2)
    N2 0.030(2) -0.003(2) 0.016(1) 0.034(2) -0.002(2) 0.027(2)
    N3 0.029(2) 0.002(2) 0.015(1) 0.039(3) -0.003(2) 0.026(2)
    N4 0.023(1) -0.002(2) 0.012(1) 0.035(2) -0.005(2) 0.027(2)
    N5 0.034(2) -0.007(2) 0.020(1) 0.038(3) -0.007(2) 0.032(2)
    C1 0.030(2) -0.000(2) 0.008(2) 0.041(3) 0.001(2) 0.021(2)
    C2 0.030(2) -0.001(2) 0.015(2) 0.044(3) 0.001(2) 0.033(2)
    C3 0.050(2) 0.001(3) 0.026(2) 0.041(3) 0.008(3) 0.036(2)
    C4 0.049(2) -0.008(2) 0.034(2) 0.039(3) 0.004(3) 0.054(3)
    C5 0.038(2) -0.008(2) 0.022(2) 0.038(3) -0.005(2) 0.040(2)
    C6 0.045(3) -0.023(3) 0.021(2) 0.047(4) -0.009(3) 0.050(3)
    C7 0.047(3) -0.023(3) 0.017(2) 0.058(4) -0.020(3) 0.042(3)
    C8 0.034(2) 0.004(3) 0.014(2) 0.052(3) -0.005(3) 0.026(2)
    C9 0.037(3) -0.002(3) 0.009(2) 0.071(5) -0.010(3) 0.029(3)
    C10 0.054(2) -0.003(3) 0.020(2) 0.059(4) 0.001(3) 0.024(2)
    C11 0.043(2) -0.000(2) 0.018(2) 0.048(4) 0.005(2) 0.026(2)
    C12 0.026(2) 0.002(2) 0.012(1) 0.034(3) -0.001(2) 0.027(2)
    C13 0.034(2) 0.001(2) 0.015(1) 0.030(3) -0.006(2) 0.026(2)
    C14 0.033(2) 0.003(2) 0.014(2) 0.042(3) -0.011(2) 0.038(2)
    C15 0.042(2) -0.005(3) 0.015(2) 0.066(4) -0.014(3) 0.029(2)
    C16 0.030(2) 0.002(3) 0.006(2) 0.062(4) 0.001(3) 0.028(3)
    C17 0.028(2) 0.001(2) 0.017(1) 0.035(3) 0.010(2) 0.036(2)
    C18 0.037(2) 0.005(3) 0.014(2) 0.056(4) 0.010(3) 0.037(3)
    C19 0.040(2) 0.018(3) 0.030(2) 0.049(4) 0.021(3) 0.059(3)
    C20 0.043(2) -0.001(2) 0.034(1) 0.034(3) -0.001(2) 0.050(2)
    C21 0.059(2) 0.017(2) 0.051(1) 0.041(3) 0.005(3) 0.066(2)
    C22 0.060(2) -0.014(3) 0.041(2) 0.057(4) -0.025(3) 0.053(2)
    C23 0.039(2) -0.005(3) 0.014(2) 0.051(4) -0.006(3) 0.029(2)
    C24 0.032(2) -0.001(2) 0.019(1) 0.032(3) 0.004(2) 0.032(2)
    C25 0.029(2) -0.003(2) 0.020(1) 0.031(3) 0.004(2) 0.035(2)