data_2003360
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	600
_journal_page_last    	602
_publ_section_title    	
;
Bis(1,10-phenanthroline)bis(dicyanamide)copper(II)
;
_chemical_formula_moiety    	'[Cu (C12 H8 N2)2 (C2 N3)2]'
_chemical_formula_sum    	'C28 H16 Cu N10'
_chemical_formula_structural    	'Cu(phen)~2~(N(CN)~2~)~2~'
_chemical_formula_weight    	556.05
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M    	'P21/c'
_cell_length_a    	8.756(4)
_cell_length_b    	14.611(6)
_cell_length_c    	18.979(8)
_cell_angle_alpha    	90.00
_cell_angle_beta    	101.21(4)
_cell_angle_gamma    	90.00
_cell_volume    	2381.7(18)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.551
_exptl_crystal_density_meas    	1.50(1)
_exptl_crystal_density_method    	'flotation in CCl~4~/CHBr~3~'
_diffrn_radiation_type    	MoK\a
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	3.69
_cell_measurement_theta_max    	7.11
_exptl_absorpt_coefficient_mu    	0.959
_cell_measurement_temperature    	295(2)
_exptl_crystal_description    	'pseudocube'
_exptl_crystal_size_max    	0.50
_exptl_crystal_size_mid    	0.50
_exptl_crystal_size_min    	0.50
_exptl_crystal_colour    	blue
_chemical_compound_source    	?
_diffrn_measurement_device    	'Syntex P21 diffractometer'
_diffrn_measurement_method    	\q-2\q
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	'0.771'
_exptl_absorpt_correction_T_max    	'0.971'
_diffrn_reflns_number    	5848
_reflns_number_total    	5509
_reflns_number_observed    	2799
_reflns_observed_criterion    	>2sigma(I)
_diffrn_reflns_av_R_equivalents    	0.0335
_diffrn_reflns_theta_max    	27.57
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	19
_diffrn_reflns_limit_l_min    	-24
_diffrn_reflns_limit_l_max    	24
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.0405
_refine_ls_wR_factor_obs    	0.0933
_refine_ls_wR_factor_all    	0.1177
_refine_ls_goodness_of_fit_obs    	0.790
_refine_ls_goodness_of_fit_all    	0.686
_refine_ls_number_reflns    	5509
_refine_ls_number_parameters    	400
_refine_ls_hydrogen_treatment    	'see text'
_refine_ls_weighting_scheme    	'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^] where P=(F
_refine_ls_shift/esd_max    	0.028
_refine_diff_density_max    	0.393
_refine_diff_density_min    	-0.327
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
    'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
    'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003
    'Cu' 'Cu' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3201 1.2
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cu1 1 0.49882(5) 0.21700(3) 0.12925(2) 0.04610(14)
    N11 1 0.6563(3) 0.2457(2) 0.06563(13) 0.0461(7)
    N12 1 0.3836(3) 0.3310(2) 0.0524(2) 0.0572(7)
    N21 1 0.3371(3) 0.2057(2) 0.19227(12) 0.0443(6)
    N22 1 0.5947(3) 0.3015(2) 0.20913(12) 0.0424(6)
    N1 1 0.6549(4) 0.1016(2) 0.1947(2) 0.0754(10)
    N2 1 0.7369(5) -0.0296(2) 0.2700(2) 0.0945(12)
    N3 1 0.9836(5) -0.0620(3) 0.3419(2) 0.1042(14)
    C1 1 0.7014(5) 0.0439(3) 0.2294(2) 0.0623(10)
    C3 1 0.8754(5) -0.0407(3) 0.3069(2) 0.0611(9)
    N10 1 0.3954(3) 0.1258(2) 0.06118(14) 0.0557(7)
    N20 1 0.2771(4) 0.0023(2) -0.0126(2) 0.0616(8)
    N30 1 0.0313(4) 0.0021(2) -0.0967(2) 0.0838(11)
    C10 1 0.3327(4) 0.0703(2) 0.0256(2) 0.0435(7)
    C30 1 0.1446(5) 0.0076(2) -0.0566(2) 0.0550(9)
    C111 1 0.6141(4) 0.3048(2) 0.0107(2) 0.0477(8)
    C112 1 0.7894(5) 0.2038(3) 0.0714(2) 0.0616(10)
    C113 1 0.8884(5) 0.2147(3) 0.0254(2) 0.0753(11)
    C114 1 0.8503(6) 0.2716(3) -0.0290(2) 0.0803(14)
    C115 1 0.7098(5) 0.3193(3) -0.0391(2) 0.0641(10)
    C116 1 0.6605(7) 0.3781(3) -0.0971(2) 0.0878(14)
    C121 1 0.4696(4) 0.3488(2) 0.0032(2) 0.0528(8)
    C122 1 0.2454(6) 0.3707(3) 0.0429(3) 0.0846(14)
    C123 1 0.1928(6) 0.4295(3) -0.0151(3) 0.094(2)
    C124 1 0.2815(8) 0.4452(3) -0.0618(3) 0.095(2)
    C125 1 0.4238(5) 0.4073(3) -0.0557(2) 0.0714(11)
    C126 1 0.5254(8) 0.4200(3) -0.1039(2) 0.091(2)
    C211 1 0.3744(4) 0.2549(2) 0.25291(15) 0.0416(7)
    C212 1 0.2101(4) 0.1559(3) 0.1833(2) 0.0577(9)
    C213 1 0.1142(4) 0.1549(3) 0.2315(2) 0.0648(10)
    C214 1 0.1493(4) 0.2047(3) 0.2923(2) 0.0610(10)
    C215 1 0.2848(4) 0.2565(2) 0.3055(2) 0.0489(8)
    C216 1 0.3377(5) 0.3086(2) 0.3683(2) 0.0572(9)
    C221 1 0.5144(4) 0.3054(2) 0.26226(14) 0.0406(7)
    C222 1 0.7265(4) 0.3456(2) 0.2177(2) 0.0548(9)
    C223 1 0.7859(5) 0.3950(3) 0.2788(2) 0.0618(10)
    C224 1 0.7058(5) 0.3993(3) 0.3320(2) 0.0592(10)
    C225 1 0.5645(4) 0.3543(2) 0.32482(15) 0.0456(8)
    C226 1 0.4699(5) 0.3545(3) 0.3777(2) 0.0582(10)
    H112 1 0.8106(40) 0.1663(23) 0.1050(17) 0.060
    H113 1 0.9917(40) 0.1846(21) 0.0301(17) 0.060
    H114 1 0.9068(39) 0.2810(23) -0.0608(18) 0.060
    H116 1 0.7393(37) 0.3875(21) -0.1344(17) 0.060
    H122 1 0.2004(43) 0.3502(26) 0.0732(19) 0.060
    H123 1 0.1007(41) 0.4406(24) -0.0125(19) 0.060
    H124 1 0.2499(41) 0.4813(24) -0.0956(18) 0.060
    H126 1 0.5001(43) 0.4479(25) -0.1330(19) 0.060
    H212 1 0.1921(38) 0.1235(23) 0.1431(17) 0.060
    H213 1 0.0326(40) 0.1228(23) 0.2263(18) 0.060
    H214 1 0.0771(37) 0.2081(21) 0.3240(17) 0.060
    H216 1 0.2706(38) 0.3111(22) 0.3972(17) 0.060
    H222 1 0.7831(38) 0.3438(23) 0.1857(17) 0.060
    H223 1 0.8851(38) 0.4254(22) 0.2858(17) 0.060
    H224 1 0.7384(38) 0.4334(21) 0.3708(18) 0.060
    H226 1 0.4996(39) 0.3869(22) 0.4172(17) 0.060
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
    Cu1 0.0545(3) -0.0103(2) 0.0075(2) 0.0504(2) -0.0093(2) 0.0330(2)
    N11 0.056(2) -0.0023(13) 0.0040(13) 0.0433(14) -0.0075(11) 0.0368(13)
    N12 0.058(2) 0.004(2) 0.008(2) 0.055(2) -0.0166(14) 0.058(2)
    N21 0.047(2) -0.0046(13) 0.0025(11) 0.0457(15) -0.0061(11) 0.0378(13)
    N22 0.049(2) -0.0074(12) 0.0084(11) 0.0431(15) -0.0061(11) 0.0349(12)
    N1 0.090(3) 0.007(2) 0.007(2) 0.059(2) 0.010(2) 0.073(2)
    N2 0.105(3) -0.015(2) -0.013(2) 0.068(2) 0.014(2) 0.097(3)
    N3 0.067(3) 0.013(3) 0.015(2) 0.158(4) 0.021(3) 0.088(3)
    C1 0.070(3) 0.001(2) 0.009(2) 0.059(2) -0.003(2) 0.056(2)
    C3 0.058(3) 0.006(2) 0.010(2) 0.075(3) 0.002(2) 0.050(2)
    N10 0.066(2) -0.009(2) 0.0046(14) 0.057(2) -0.0108(14) 0.0414(15)
    N20 0.064(2) 0.0026(14) -0.015(2) 0.047(2) -0.0130(14) 0.063(2)
    N30 0.078(3) 0.007(2) -0.026(2) 0.076(2) -0.010(2) 0.080(2)
    C10 0.049(2) 0.002(2) 0.0048(14) 0.049(2) 0.0004(14) 0.0312(15)
    C30 0.068(3) 0.000(2) 0.000(2) 0.043(2) -0.006(2) 0.050(2)
    C111 0.061(2) -0.012(2) 0.006(2) 0.044(2) -0.0067(13) 0.036(2)
    C112 0.068(3) 0.002(2) 0.011(2) 0.059(2) -0.002(2) 0.057(2)
    C113 0.064(3) 0.002(2) 0.021(2) 0.086(3) -0.007(3) 0.079(3)
    C114 0.071(3) -0.019(3) 0.035(2) 0.108(4) -0.016(3) 0.070(3)
    C115 0.081(3) -0.026(2) 0.014(2) 0.067(2) -0.001(2) 0.045(2)
    C116 0.103(4) -0.028(3) 0.018(3) 0.097(4) 0.013(3) 0.064(3)
    C121 0.068(2) -0.004(2) 0.002(2) 0.041(2) -0.0062(15) 0.046(2)
    C122 0.092(4) -0.001(3) 0.019(3) 0.078(3) -0.029(3) 0.085(4)
    C123 0.078(4) 0.029(3) -0.011(3) 0.076(3) -0.027(3) 0.115(4)
    C124 0.115(5) 0.008(3) -0.018(3) 0.064(3) -0.001(3) 0.088(4)
    C125 0.085(3) -0.001(2) -0.013(2) 0.051(2) -0.001(2) 0.067(3)
    C126 0.132(5) -0.029(3) -0.003(3) 0.079(3) 0.027(2) 0.053(2)
    C211 0.050(2) 0.0016(14) 0.0048(14) 0.040(2) -0.0010(12) 0.0331(15)
    C212 0.058(2) -0.015(2) 0.007(2) 0.067(2) -0.009(2) 0.047(2)
    C213 0.053(2) -0.023(2) 0.010(2) 0.075(3) -0.001(2) 0.066(2)
    C214 0.061(2) -0.006(2) 0.019(2) 0.071(3) 0.002(2) 0.054(2)
    C215 0.054(2) 0.001(2) 0.013(2) 0.049(2) -0.0006(14) 0.045(2)
    C216 0.067(3) -0.002(2) 0.021(2) 0.068(2) -0.006(2) 0.041(2)
    C221 0.050(2) -0.0030(14) 0.0047(13) 0.040(2) -0.0024(12) 0.0312(15)
    C222 0.061(2) -0.015(2) 0.015(2) 0.061(2) -0.013(2) 0.045(2)
    C223 0.059(2) -0.025(2) 0.011(2) 0.068(2) -0.015(2) 0.058(2)
    C224 0.074(3) -0.014(2) 0.006(2) 0.062(2) -0.016(2) 0.039(2)
    C225 0.057(2) -0.004(2) 0.0045(14) 0.046(2) -0.0049(13) 0.0318(15)
    C226 0.076(3) -0.008(2) 0.012(2) 0.062(2) -0.014(2) 0.037(2)