#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178379 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/01/4020145.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_4020145
loop_
_publ_author_name
'Kyung-Ho Park'
'Will J. Marshall'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2075
_journal_page_last               2081
_journal_paper_doi               10.1021/jo047798f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C4 H8 Cl N'
_chemical_formula_weight         105.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.115(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.2817(7)
_cell_length_b                   11.9407(11)
_cell_length_c                   12.5710(12)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1086.81(18)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5379
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorl
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      hemisphere
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       iregblok
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+0.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2185
_reflns_number_total             2408
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.08885(4) 0.68122(3) 0.87602(2) 0.03473(10) Uani 1 1 d . . .
N1 N -0.08181(12) 0.66576(7) 1.05194(7) 0.02230(19) Uani 1 1 d . . .
C1 C -0.01825(14) 0.74366(9) 0.97828(8) 0.0229(2) Uani 1 1 d . . .
Cl2 Cl -0.05982(4) 0.96572(3) 1.25551(2) 0.03340(10) Uani 1 1 d . . .
C2 C -0.03892(18) 0.85255(10) 0.98340(10) 0.0311(3) Uani 1 1 d . . .
C3 C -0.25758(16) 0.60799(10) 1.01470(10) 0.0283(2) Uani 1 1 d . . .
C4 C -0.42417(18) 0.67351(13) 1.04131(13) 0.0381(3) Uani 1 1 d . . .
C5 C -0.00455(14) 0.65961(8) 1.15339(9) 0.0209(2) Uani 1 1 d . . .
N6 N -0.08600(13) 0.60363(8) 1.22438(8) 0.0242(2) Uani 1 1 d . . .
C7 C -0.01420(17) 0.59186(11) 1.33722(9) 0.0284(2) Uani 1 1 d . . .
C8 C 0.0848(2) 0.48160(12) 1.35978(11) 0.0351(3) Uani 1 1 d . . .
C9 C 0.17729(16) 0.71501(10) 1.18480(10) 0.0268(2) Uani 1 1 d . . .
H8' H 0.131(2) 0.4794(14) 1.4347(15) 0.048(4) Uiso 1 1 d . . .
H8 H 0.192(2) 0.4742(14) 1.3180(13) 0.045(4) Uiso 1 1 d . . .
H9 H 0.255(2) 0.6632(13) 1.2239(12) 0.037(4) Uiso 1 1 d . . .
H3 H -0.2594(19) 0.5983(12) 0.9395(12) 0.032(4) Uiso 1 1 d . . .
H9' H 0.158(2) 0.7781(14) 1.2259(13) 0.039(4) Uiso 1 1 d . . .
H9" H 0.235(2) 0.7369(13) 1.1232(12) 0.034(4) Uiso 1 1 d . . .
H8" H 0.002(2) 0.4204(14) 1.3431(13) 0.043(4) Uiso 1 1 d . . .
H3' H -0.2532(19) 0.5345(12) 1.0451(11) 0.030(3) Uiso 1 1 d . . .
H7 H 0.065(2) 0.6524(14) 1.3565(12) 0.038(4) Uiso 1 1 d . . .
H7' H -0.116(2) 0.5963(13) 1.3762(12) 0.037(4) Uiso 1 1 d . . .
H2 H -0.096(2) 0.8819(13) 1.0412(12) 0.039(4) Uiso 1 1 d . . .
H2' H 0.002(2) 0.8982(12) 0.9298(12) 0.033(4) Uiso 1 1 d . . .
H4 H -0.423(2) 0.7489(17) 1.0158(14) 0.050(5) Uiso 1 1 d . . .
H4' H -0.531(3) 0.6395(18) 1.0096(16) 0.070(6) Uiso 1 1 d . . .
H4" H -0.431(2) 0.6739(14) 1.1208(15) 0.050(5) Uiso 1 1 d . . .
H6 H -0.186(2) 0.5704(13) 1.2096(12) 0.037(4) Uiso 1 1 d . . .
