data_2001998
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 370
_journal_page_last 372
_publ_section_title
; ?
;
loop_
_publ_author_name
'Olmstead, M.M.'
'Speier, G.'
'Szabo, L.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C11 H10 Cu1 N3'
_chemical_formula_weight 247.8
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 1 c 1'
_symmetry_space_group_name_Hall 'C -2yc'
_cell_length_a 9.082(2)
_cell_length_b 31.835(7)
_cell_length_c 9.000(2)
_cell_angle_alpha 90.0
_cell_angle_beta 119.440(10)
_cell_angle_gamma 90.0
_cell_volume 2266.0(10)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 42
_cell_measurement_theta_min 9
_cell_measurement_theta_max 18
_cell_measurement_temperature 130
_exptl_crystal_description ?
_exptl_crystal_colour ?
_exptl_crystal_size_max 0.60
_exptl_crystal_size_mid 0.50
_exptl_crystal_size_min 0.50
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.45
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 1.90
_exptl_absorpt_correction_type 'empirical'
_exptl_absorpt_correction_T_min 0.33
_exptl_absorpt_correction_T_max 0.45
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Syntex P2~1~'
_diffrn_measurement_method ?
_diffrn_reflns_number 5533
_diffrn_reflns_av_R_equivalents 0.025
_diffrn_reflns_theta_max 55.0
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 40
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_limit_l_max 10
_diffrn_standards_number 3
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 1.4
_reflns_number_total 2782
_reflns_number_observed 2695
_reflns_observed_criterion F>4.0\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.032
_refine_ls_wR_factor_obs 0.035
_refine_ls_goodness_of_fit_obs 1.60
_refine_ls_number_reflns 2695
_refine_ls_number_parameters 269
_refine_ls_hydrogen_treatment ?
_refine_ls_weighting_scheme '[\s^2^(F)+0.0003F^2^]^-1^'
_refine_ls_shift/esd_max 0.055
_refine_diff_density_max 0.41
_refine_diff_density_min -0.65
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .7565 .219500(10)
  .3526 .0290(10)
N(1) .9299(5) .24640(10)
   .5604(5) .0300(10)
N(2) .9070(5) .20650(10)
   .2267(5) .0310(10)
N(3) .7614(5) .15700(10)
   .4278(5) .0310(10)
C(1) .5474(5) .23950(10)
   .1772(6) .025(2)
C(2) .8341(8) .1914(2) .0734(8) .051(2)
C(3) .9107(9) .1879(3) -.0269(9) .064(3)
C(4) 1.0731(8) .2035(2) .0398(8) .050(3)
C(5) 1.1515(8) .2196(2) .1998(9) .053(3)
C(6) 1.0640(7) .2206(2) .2891(7) .046(2)
C(7) .6448(8) .1294(2) .3243(7) .047(2)
C(8) .6628(10) .0859(2) .3551(9) .059(4)
C(9) .8001(10) .0718(2) .4955(12) .065(4)
C(10) .9212(9) .0993(2) .6039(12) .070(4)
C(11) .8942(7) .1419(2) .5657(8) .044(2)
Cu(2) .07690(10)
   .46710(10)
.29600(10)
 .0350(10)
N(4) .0383(5) .48960(10)
   .4762(5) .035(2)
N(5) -.0169(5) .40580(10)
.2586(5) .0320(10)
N(6) .3432(5) .45220(10)
   .4527(6) .038(2)
C(12) .0442(6) .49410(10)
.0947(6) .029(2)
C(13) .0020(8) .3794(2) .1542(8) .047(3)
C(14) -.0498(10) .3378(2) .1361(11) .068(4)
C(15) -.1295(9) .3233(2) .2252(10) .067(3)
C(16) -.1457(8) .3498(2) .3292(8) .060(3)
C(17) -.0896(6) .3912(2) .3473(7) .042(2)
C(18) .3939(9) .4276(2) .5911(8) .061(3)
C(19) .5581(12) .4247(3) .7181(11) .061(3)
C(20) .6799(10) .4478(3) .7002(16) .118(6)
C(21) .6306(10) .4724(3) .5503(17) .100(6)
C(22) .4651(9) .4732(2) .4455(11) .062(3)
H(2) .7240 .1793 .0305 .062
H(3) .8512 .1776 -.1419 .074
H(4) 1.1316 .2017 -.0242 .065
H(5) 1.2640 .2306 .2477 .058
H(6) 1.1205 .2319 .4024 .058
H(7) .5454 .1403 .2273 .055
H(8) .5790 .0668 .2765 .062
H(9) .8134 .0421 .5163 .074
H(10) 1.0169 .0893 .7065 .076
H(11) .9777 .1617 .6397 .049
H(13) .0553 .3902 .0929 .057
H(14) -.0387 .3198 .0568 .079
H(15) -.1654 .2947 .2163 .072
H(16) -.1965 .3399 .3941 .057
H(17) -.1043 .4093 .4240 .046
H(18) .3099 .4112 .5996 .076
H(19) .5915 .4074 .8168 .089
H(20) .7962 .4470 .7878 .107
H(21) .7170 .4870 .5393 .100
H(22) .4341 .4904 .3468 .066