#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202367.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202367
loop_
_publ_author_name
'Panosyan, Francis B.'
'Lough, Alan J.'
'Chin, Jik'
_publ_section_title
{2,6-Bis[(4R)-(+)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine-κ³N}dichlorozinc(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m864
_journal_page_last               m866
_journal_paper_doi               10.1107/S160053680301924X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C17 H23 N3 O2) Cl2]'
_chemical_formula_moiety         'C17 H23 Cl2 N3 O2 Zn'
_chemical_formula_sum            'C17 H23 Cl2 N3 O2 Zn'
_chemical_formula_weight         437.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.0270(10)
_cell_angle_beta                 97.0400(10)
_cell_angle_gamma                101.8180(10)
_cell_formula_units_Z            1
_cell_length_a                   7.43920(10)
_cell_length_b                   8.44080(10)
_cell_length_c                   8.7411(2)
_cell_measurement_reflns_used    10216
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     481.760(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7172
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 (SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.536
_refine_ls_abs_structure_details '(Flack, 1983); 1455 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_coef       0.035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2001)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0387P)²+0.1173P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3899
_reflns_number_total             3959
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6337.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        481.76(2)
_cod_database_code               2202367
_cod_database_fobs_code          2202367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.337340(11) 0.122450(11) 0.348882(11) 0.02054(10) Uani d . 1 . . Zn
Cl1 0.15455(8) 0.11054(9) 0.12005(8) 0.02249(14) Uani d . 1 . . Cl
Cl2 0.55429(9) 0.37385(9) 0.53087(9) 0.02754(16) Uani d . 1 . . Cl
O1 0.6337(3) -0.2783(3) 0.1869(3) 0.0237(4) Uani d . 1 . . O
O2 -0.0898(3) -0.0270(3) 0.6062(3) 0.0263(4) Uani d . 1 . . O
N1 0.5329(3) -0.0340(3) 0.2195(3) 0.0194(4) Uani d . 1 . . N
N2 0.2726(3) -0.1169(3) 0.3814(3) 0.0183(4) Uani d . 1 . . N
N3 0.0991(3) 0.1369(3) 0.5054(3) 0.0187(4) Uani d . 1 . . N
C1 0.6969(4) -0.0142(4) 0.1396(4) 0.0215(5) Uani d . 1 . . C
H1A 0.8053 0.0829 0.2280 0.026 Uiso calc R 1 . . H
C2 0.7427(4) -0.1959(4) 0.0946(4) 0.0256(6) Uani d . 1 . . C
H2A 0.7037 -0.2718 -0.0299 0.031 Uiso calc R 1 . . H
H2B 0.8793 -0.1776 0.1327 0.031 Uiso calc R 1 . . H
C3 0.5160(3) -0.1771(3) 0.2397(3) 0.0189(5) Uani d . 1 . . C
C4 0.3680(4) -0.2384(3) 0.3182(3) 0.0183(5) Uani d . 1 . . C
C5 0.3230(4) -0.4043(4) 0.3220(3) 0.0239(6) Uani d . 1 . . C
H5A 0.3945 -0.4868 0.2799 0.029 Uiso calc R 1 . . H
C6 0.1706(4) -0.4461(4) 0.3890(4) 0.0271(6) Uani d . 1 . . C
H6A 0.1342 -0.5602 0.3902 0.033 Uiso calc R 1 . . H
C7 0.0701(4) -0.3223(4) 0.4547(4) 0.0263(6) Uani d . 1 . . C
H7A -0.0346 -0.3492 0.5015 0.032 Uiso calc R 1 . . H
C8 0.1288(4) -0.1579(4) 0.4491(3) 0.0197(5) Uani d . 1 . . C
C9 0.0443(3) -0.0084(3) 0.5199(3) 0.0187(5) Uani d . 1 . . C
C10 -0.1371(4) 0.1446(4) 0.6660(4) 0.0269(6) Uani d . 1 . . C
H10A -0.1176 0.2003 0.7918 0.032 Uiso calc R 1 . . H
H10B -0.2700 0.1275 0.6150 0.032 Uiso calc R 1 . . H
C11 -0.0018(4) 0.2615(4) 0.6067(4) 0.0192(5) Uani d . 1 . . C
H11A -0.0765 0.2994 0.5308 0.023 Uiso calc R 1 . . H
C12 0.6590(4) 0.0310(4) -0.0121(3) 0.0228(5) Uani d . 1 . . C
H12A 0.7683 0.0194 -0.0677 0.027 Uiso calc R 1 . . H
C13 0.6550(4) 0.2270(4) 0.0504(4) 0.0298(6) Uani d . 1 . . C
H13A 0.6304 0.2547 -0.0478 0.045 Uiso calc R 1 . . H
H13B 0.7769 0.3056 0.1255 0.045 Uiso calc R 1 . . H
H13C 0.5552 0.2460 0.1134 0.045 Uiso calc R 1 . . H
C14 0.4822(5) -0.0943(5) -0.1479(4) 0.0324(7) Uani d . 1 . . C
H14A 0.4881 -0.2184 -0.1854 0.049 Uiso calc R 1 . . H
H14B 0.4741 -0.0641 -0.2455 0.049 Uiso calc R 1 . . H
H14C 0.3708 -0.0809 -0.1001 0.049 Uiso calc R 1 . . H
C15 0.1397(4) 0.4270(4) 0.7513(3) 0.0233(5) Uani d . 1 . . C
H15A 0.2199 0.4908 0.6977 0.028 Uiso calc R 1 . . H
C16 0.0369(5) 0.5558(4) 0.8570(4) 0.0335(7) Uani d . 1 . . C
H16A 0.1293 0.6607 0.9488 0.050 Uiso calc R 1 . . H
H16B -0.0485 0.4948 0.9063 0.050 Uiso calc R 1 . . H
H16C -0.0359 0.5942 0.7835 0.050 Uiso calc R 1 . . H
C17 0.2697(5) 0.3769(5) 0.8622(4) 0.0344(7) Uani d . 1 . . C
H17A 0.3330 0.2948 0.7905 0.052 Uiso calc R 1 . . H
H17B 0.1957 0.3182 0.9203 0.052 Uiso calc R 1 . . H
H17C 0.3642 0.4853 0.9472 0.052 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N2 Zn1 Cl2 124.58(6) y
N2 Zn1 Cl1 114.03(6) y
Cl2 Zn1 Cl1 121.28(3) y
N2 Zn1 N1 74.90(9) y
Cl2 Zn1 N1 98.50(6) y
Cl1 Zn1 N1 99.43(6) y
N2 Zn1 N3 72.71(8) y
Cl2 Zn1 N3 99.09(6) y
Cl1 Zn1 N3 94.34(6) y
N1 Zn1 N3 147.60(8) y
C3 O1 C2 104.5(2) ?
C9 O2 C10 104.8(2) ?
C3 N1 C1 106.9(2) ?
C3 N1 Zn1 111.27(17) ?
C1 N1 Zn1 141.00(19) ?
C8 N2 C4 118.9(2) ?
C8 N2 Zn1 121.74(18) ?
C4 N2 Zn1 119.10(18) ?
C9 N3 C11 106.7(2) ?
C9 N3 Zn1 110.62(17) ?
C11 N3 Zn1 142.42(18) ?
N1 C1 C12 114.0(2) ?
N1 C1 C2 102.5(2) ?
C12 C1 C2 114.2(2) ?
N1 C1 H1A 108.6 ?
C12 C1 H1A 108.6 ?
C2 C1 H1A 108.6 ?
O1 C2 C1 104.5(2) ?
O1 C2 H2A 110.9 ?
C1 C2 H2A 110.9 ?
O1 C2 H2B 110.9 ?
C1 C2 H2B 110.9 ?
H2A C2 H2B 108.9 ?
N1 C3 O1 119.8(2) ?
N1 C3 C4 121.9(2) ?
O1 C3 C4 118.2(2) ?
N2 C4 C5 122.3(2) ?
N2 C4 C3 112.4(2) ?
C5 C4 C3 125.2(2) ?
C6 C5 C4 117.9(3) ?
C6 C5 H5A 121.0 ?
C4 C5 H5A 121.0 ?
C5 C6 C7 120.5(3) ?
C5 C6 H6A 119.7 ?
C7 C6 H6A 119.7 ?
C8 C7 C6 117.3(3) ?
C8 C7 H7A 121.3 ?
C6 C7 H7A 121.3 ?
N2 C8 C7 123.0(3) ?
N2 C8 C9 112.5(2) ?
C7 C8 C9 124.6(2) ?
N3 C9 O2 120.0(2) ?
N3 C9 C8 121.9(2) ?
O2 C9 C8 118.1(2) ?
O2 C10 C11 104.9(2) ?
O2 C10 H10A 110.8 ?
C11 C10 H10A 110.8 ?
O2 C10 H10B 110.8 ?
C11 C10 H10B 110.8 ?
H10A C10 H10B 108.8 ?
N3 C11 C15 110.2(2) ?
N3 C11 C10 103.3(2) ?
C15 C11 C10 114.8(2) ?
N3 C11 H11A 109.5 ?
C15 C11 H11A 109.5 ?
C10 C11 H11A 109.5 ?
C14 C12 C1 114.3(3) ?
C14 C12 C13 111.1(3) ?
C1 C12 C13 110.1(2) ?
C14 C12 H12A 107.0 ?
C1 C12 H12A 107.0 ?
C13 C12 H12A 107.0 ?
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C12 C14 H14A 109.5 ?
C12 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C12 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C17 C15 C11 111.9(3) ?
C17 C15 C16 111.7(2) ?
C11 C15 C16 110.5(2) ?
C17 C15 H15A 107.5 ?
C11 C15 H15A 107.5 ?
C16 C15 H15A 107.5 ?
C15 C16 H16A 109.5 ?
C15 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C15 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C15 C17 H17A 109.5 ?
C15 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C15 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2 . 2.117(2) y
Zn1 Cl2 . 2.2283(7) y
Zn1 Cl1 . 2.2316(6) y
Zn1 N1 . 2.271(2) y
Zn1 N3 . 2.362(2) y
O1 C3 . 1.344(3) ?
O1 C2 . 1.470(3) ?
O2 C9 . 1.343(3) ?
O2 C10 . 1.468(3) ?
N1 C3 . 1.272(4) ?
N1 C1 . 1.491(3) ?
N2 C8 . 1.333(3) ?
N2 C4 . 1.346(3) ?
N3 C9 . 1.271(4) ?
N3 C11 . 1.487(3) ?
C1 C12 . 1.527(4) ?
C1 C2 . 1.549(4) ?
C1 H1A . 1.0000 ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.477(4) ?
C4 C5 . 1.386(4) ?
C5 C6 . 1.383(4) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.392(4) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.389(4) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.477(4) ?
C10 C11 . 1.542(4) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C15 . 1.532(4) ?
C11 H11A . 1.0000 ?
C12 C14 . 1.524(4) ?
C12 C13 . 1.534(4) ?
C12 H12A . 1.0000 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C17 . 1.521(4) ?
C15 C16 . 1.532(4) ?
C15 H15A . 1.0000 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
