#------------------------------------------------------------------------------
#$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000049.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_4000049
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C20 H36 Cl2 Cu0.5 N'
_chemical_formula_weight         393.17
_chemical_name_systematic
;
 Bis(N-pentadecylpyridinium)tetrachlorocuprate(II)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.38(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.284(2)
_cell_length_b                   16.032(5)
_cell_length_c                   19.029(9)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    173(2)
_cell_volume                     2220.3(14)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.1615
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22646
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                2800
_reflns_number_total             5276
_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      P2(1)/m
_cod_original_formula_sum        'C20 H36 Cl2 Cu0.50 N'
_cod_database_code               4000049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Cu Cu -0.43806(13) 0.7500 0.48994(5) 0.0301(3) Uani 1 2 d S . .
Cl1 Cl -0.53013(19) 0.62023(8) 0.51392(8) 0.0373(4) Uani 1 1 d . . .
Cl2 Cl -0.4962(3) 0.7500 0.37148(10) 0.0340(5) Uani 1 2 d S . .
Cl3 Cl -0.1647(3) 0.7500 0.55078(11) 0.0381(5) Uani 1 2 d S . .
N1 N -1.7948(6) 0.5227(3) 1.3731(2) 0.0297(10) Uani 1 1 d . . .
C1 C -1.8722(8) 0.5971(4) 1.3860(3) 0.0362(14) Uani 1 1 d . . .
H1 H -1.8066 0.6471 1.3777 0.043 Uiso 1 1 calc R . .
C2 C -2.0455(9) 0.6005(4) 1.4111(3) 0.0402(15) Uani 1 1 d . . .
H2 H -2.1016 0.6529 1.4196 0.048 Uiso 1 1 calc R . .
C3 C -2.1388(8) 0.5270(4) 1.4242(3) 0.0427(15) Uani 1 1 d . . .
H3 H -2.2581 0.5286 1.4425 0.051 Uiso 1 1 calc R . .
C4 C -2.0574(8) 0.4520(4) 1.4105(3) 0.0392(14) Uani 1 1 d . . .
H4 H -2.1213 0.4014 1.4179 0.047 Uiso 1 1 calc R . .
C5 C -1.8828(8) 0.4506(3) 1.3859(3) 0.0332(13) Uani 1 1 d . . .
H5 H -1.8239 0.3988 1.3779 0.040 Uiso 1 1 calc R . .
C6 C -0.3974(7) 0.4800(4) 0.6528(3) 0.0352(13) Uani 1 1 d . . .
C7 C -1.604(2) 0.4903(9) 1.2726(9) 0.040(4) Uani 0.50 1 d P . 1
C8 C -1.397(3) 0.4930(13) 1.2521(13) 0.043(7) Uani 0.50 1 d P . 1
C9 C -1.3612(17) 0.4524(7) 1.1815(7) 0.040(3) Uani 0.50 1 d P . 1
C10 C -1.1561(15) 0.4587(8) 1.1641(6) 0.036(3) Uani 0.50 1 d P . 1
C11 C -1.1095(15) 0.4130(7) 1.0963(6) 0.034(3) Uani 0.50 1 d P . 1
C12 C -0.9055(15) 0.4185(7) 1.0822(6) 0.037(3) Uani 0.50 1 d P . 1
C13 C -0.8595(16) 0.3744(8) 1.0146(7) 0.045(3) Uani 0.50 1 d P . 1
C14 C -0.6494(16) 0.3812(7) 1.0011(6) 0.036(3) Uani 0.50 1 d P . 1
C15 C -0.6032(16) 0.3341(8) 0.9322(7) 0.042(3) Uani 0.50 1 d P . 1
C16 C -0.3971(15) 0.3417(8) 0.9183(7) 0.038(3) Uani 0.50 1 d P . 1
C17 C -0.3518(15) 0.2949(7) 0.8505(6) 0.038(3) Uani 0.50 1 d P . 1
C18 C -0.1447(16) 0.3059(7) 0.8345(6) 0.038(3) Uani 0.50 1 d P . 1
C19 C -0.0917(11) 0.2500 0.7697(4) 0.041(2) Uani 1 2 d S . 1
C20 C 0.1136(15) 0.2681(10) 0.7513(7) 0.045(6) Uani 0.50 1 d P . 1
C27 C -0.405(2) 0.4637(10) 0.7318(8) 0.037(3) Uani 0.50 1 d P . 2
C28 C -0.614(3) 0.4711(13) 0.7522(16) 0.049(7) Uani 0.50 1 d P . 2
C29 C -0.6444(15) 0.4398(7) 0.8270(6) 0.035(3) Uani 0.50 1 d P . 2
C30 C 0.1505(15) 0.4514(7) 0.8451(6) 0.036(3) Uani 0.50 1 d P . 2
C31 C 0.1000(16) 0.4072(7) 0.9131(6) 0.037(3) Uani 0.50 1 d P . 2
C32 C -0.1012(15) 0.4180(7) 0.9291(6) 0.038(3) Uani 0.50 1 d P . 2
C33 C -0.1491(16) 0.3708(7) 0.9981(6) 0.039(3) Uani 0.50 1 d P . 2
C34 C -0.3568(16) 0.3802(8) 1.0126(7) 0.041(3) Uani 0.50 1 d P . 2
C35 C -0.4016(14) 0.3339(7) 1.0806(6) 0.034(3) Uani 0.50 1 d P . 2
C36 C -0.6067(15) 0.3430(7) 1.0974(6) 0.036(3) Uani 0.50 1 d P . 2
C37 C -0.6506(17) 0.2942(8) 1.1669(7) 0.047(3) Uani 0.50 1 d P . 2
C38 C -0.8567(16) 0.3052(7) 1.1832(7) 0.040(3) Uani 0.50 1 d P . 2
C39 C -0.9028(14) 0.2500 1.2494(5) 0.053(3) Uani 1 2 d S . 2
C40 C -1.1103(17) 0.2500 1.2678(6) 0.087(4) Uani 1 2 d S . 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0239(5) 0.0250(5) 0.0411(6) 0.000 -0.0018(4) 0.000
Cl1 0.0335(8) 0.0295(7) 0.0488(9) 0.0048(6) -0.0012(7) -0.0055(6)
Cl2 0.0333(11) 0.0320(10) 0.0368(11) 0.000 0.0017(9) 0.000
Cl3 0.0305(11) 0.0292(10) 0.0535(13) 0.000 -0.0102(9) 0.000
N1 0.022(2) 0.034(2) 0.033(3) 0.003(2) -0.0006(19) -0.0003(19)
C1 0.036(3) 0.029(3) 0.044(4) -0.003(3) -0.001(3) 0.001(2)
C2 0.035(4) 0.044(3) 0.042(4) -0.004(3) 0.002(3) 0.014(3)
C3 0.022(3) 0.057(4) 0.049(4) 0.001(3) -0.011(3) 0.004(3)
C4 0.028(3) 0.044(4) 0.046(4) -0.003(3) -0.002(3) -0.011(3)
C5 0.029(3) 0.030(3) 0.040(3) 0.003(2) -0.003(3) -0.003(2)
C6 0.018(3) 0.053(4) 0.035(3) 0.003(3) 0.004(2) 0.003(3)
C7 0.026(7) 0.046(9) 0.047(9) -0.015(9) 0.013(6) -0.002(8)
C8 0.020(7) 0.085(17) 0.027(10) -0.033(12) 0.015(7) -0.021(11)
C9 0.028(6) 0.045(7) 0.046(7) -0.010(6) -0.003(5) -0.006(5)
C10 0.016(5) 0.054(7) 0.037(7) -0.014(5) -0.003(5) 0.007(5)
C11 0.019(6) 0.042(7) 0.040(7) -0.006(5) 0.010(5) -0.005(5)
C12 0.019(6) 0.045(7) 0.048(7) -0.017(6) 0.001(5) -0.009(5)
C13 0.024(6) 0.047(7) 0.065(9) -0.021(6) 0.004(6) -0.009(5)
C14 0.024(6) 0.049(7) 0.035(6) -0.017(5) 0.006(5) -0.003(5)
C15 0.026(7) 0.057(8) 0.044(7) 0.001(6) 0.006(5) -0.006(6)
C16 0.015(5) 0.054(7) 0.047(7) -0.010(6) 0.012(5) -0.004(5)
C17 0.016(6) 0.053(7) 0.045(7) -0.012(6) 0.006(5) -0.004(5)
C18 0.025(6) 0.049(7) 0.040(7) -0.001(5) 0.006(5) -0.003(5)
C19 0.023(4) 0.067(6) 0.034(5) 0.000 0.005(4) 0.000
C20 0.022(5) 0.055(17) 0.059(7) -0.014(7) 0.007(5) -0.004(5)
C27 0.022(7) 0.061(10) 0.029(7) -0.004(8) 0.013(5) -0.001(8)
C28 0.014(9) 0.081(17) 0.052(11) 0.021(13) 0.005(7) 0.012(11)
C29 0.017(6) 0.048(7) 0.040(7) 0.005(6) 0.008(5) -0.002(5)
C30 0.022(6) 0.049(7) 0.036(6) 0.009(5) 0.004(5) 0.006(5)
C31 0.025(6) 0.044(6) 0.042(7) 0.005(5) 0.011(5) -0.002(5)
C32 0.018(6) 0.048(7) 0.047(7) 0.007(6) 0.004(5) 0.003(5)
C33 0.027(6) 0.044(7) 0.047(7) 0.017(6) 0.019(5) 0.011(5)
C34 0.026(6) 0.050(8) 0.050(8) 0.017(6) 0.019(6) 0.008(5)
C35 0.014(5) 0.051(7) 0.035(6) 0.012(5) 0.002(5) 0.003(5)
C36 0.025(6) 0.043(7) 0.040(7) 0.006(5) 0.013(5) 0.007(5)
C37 0.032(7) 0.064(8) 0.045(8) 0.008(6) 0.001(6) -0.008(6)
C38 0.022(6) 0.051(7) 0.047(8) 0.012(6) 0.001(5) 0.004(5)
C39 0.045(6) 0.073(7) 0.042(6) 0.000 0.005(5) 0.000
C40 0.047(7) 0.154(13) 0.061(8) 0.000 0.021(6) 0.000