data_2002097
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 156
_journal_page_last 159
loop_
_publ_author_name
'Rodier, N.'
'Agafonov, V.'
'Dubois, P.'
'Mariaud, M.'
'Levillain, P.'
'Cense, J.M.'
_chemical_formula_moiety 'C15 H15 N2 1+,Cl 1-,H2 O1'
_chemical_formula_sum 'C15 H17 Cl1 N2 O1'
_chemical_formula_weight 276.78
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1+x,y,z,
1-x,1-y,-z
_cell_length_a 10.2760(10)
_cell_length_b 7.0910(10)
_cell_length_c 11.3800(9)
_cell_angle_alpha 98.790(10)
_cell_angle_beta 105.260(10)
_cell_angle_gamma 115.230(10)
_cell_volume 689.5(4)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 11.44
_cell_measurement_theta_max 28.61
_cell_measurement_temperature 294
_exptl_crystal_description 'Approximately parallelepipedic'
_exptl_crystal_colour 'Black'
_exptl_crystal_size_max 0.24
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.05
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.338
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 2.416
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.5418
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\q/2\q'
_diffrn_reflns_number 1926
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 58
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 10.8
_reflns_number_total 1926
_reflns_number_observed 1399
_reflns_observed_criterion I>=3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.041
_refine_ls_wR_factor_obs 0.052
_refine_ls_goodness_of_fit_obs 1.75
_refine_ls_number_reflns 1399
_refine_ls_number_parameters 224
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme '1/\s^2^(F)'
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 0.25(4)
_refine_diff_density_min -0.19(4)
_refine_ls_extinction_method 'Stout \& Jensen, 1968'
_refine_ls_extinction_coef '1.2E-6(7)'
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl .20062(8) .1674(2) .23200(7)
N(1) .8116(3) .4375(4) .1217(2)
C(2) .8780(3) .4915(5) .2469(3)
C(3) .8044(3) .4656(5) .3334(3)
C(4) .6503(3) .3840(4) .3155(3)
N(5) .5324(2) .3063(4) .2056(2)
C(6) .5258(3) .2779(4) .0768(2)
C(7) .3823(3) .1867(4) -.0129(3)
C(8) .3539(3) .1483(4) -.1472(3)
C(9) .2051(3) .0536(5) -.2399(3)
C(10) .1865(4) .0254(5) -.3654(3)
C(11) .3137(4) .0923(5) -.4035(3)
C(12) .4593(3) .1834(5) -.3150(3)
C(13) .4829(3) .2129(4) -.1837(3)
C(14) .6310(3) .3061(5) -.0878(3)
C(15) .6540(3) .3390(4) .0385(2)
C(16) 1.0490(3) .5909(6) .2946(3)
C(17) .6060(3) .3786(5) .4306(3)
O -.0020(2) .2684(3) .0048(2)
H(1) .880(4) .474(5) .077(3)
H(3) .893(4) .537(5) .430(3)
H(5) .427(4) .266(5) .198(3)
H(7) .292(3) .145(5) .004(3)
H(9) .112(4) .017(5) -.210(3)
H(10) .077(4) -.044(6) -.429(4)
H(11) .306(4) .078(5) -.485(3)
H(12) .542(4) .205(5) -.339(3)
H(14) .723(3) .339(5) -.113(3)
H(16) 1.087(4) .641(6) .382(4)
H'(16) 1.090(4) .711(6) .257(4)
H(16") 1.090(4) .547(6) .257(4)
H(17) .505(4) .369(6) .412(3)
H(17') .679(4) .544(6) .503(3)
H(17") .624(4) .251(6) .454(3)
H(O) -.057(4) .136(6) -.053(4)
H(O') .070(4) .247(6) .070(4)