#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:20:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179573 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503888.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_4503888
loop_
_publ_author_name
'Awwadi, Firas F.'
'Willett, Roger D.'
'Twamley, Brendan'
_publ_section_title
;
 The Aryl Chlorine−Halide Ion Synthon and Its Role in the Control
 of the Crystal Structures of Tetrahalocuprate(II) Ions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              624
_journal_paper_doi               10.1021/cg060153j
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         '2(C5 H5 Cl N), Cl4 Cu'
_chemical_formula_sum            'C10 H10 Cl6 Cu N2'
_chemical_formula_weight         434.44
_chemical_name_common            '[2ClPy]2[CuCl4]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.711(3)
_cell_length_b                   7.8183(12)
_cell_length_c                   14.539(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.82
_cell_measurement_theta_min      4.73
_cell_volume                     1672.2(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens P2₁ upgraded to P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1935
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.4663
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XPREP, Bruker SHELXTL v. 5.10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0581
_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)+(0.0523P)²+0.0615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                852
_reflns_number_total             1434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060153jsi20060319_121532.cif
_cod_data_source_block           fa220a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pccn
_cod_database_code               4503888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Cu1 Cu 0.7500 0.2500 0.68576(7) 0.0398(4) Uani 1 2 d S
Cl2 Cl 0.64353(11) 0.0770(2) 0.74222(13) 0.0534(6) Uani 1 1 d .
Cl3 Cl 0.65924(11) 0.4482(2) 0.62033(14) 0.0562(6) Uani 1 1 d .
Cl4 Cl 0.52614(13) 0.2729(3) 0.41824(11) 0.0606(6) Uani 1 1 d .
N1 N 0.4792(3) 0.2424(7) 0.5901(3) 0.0410(13) Uani 1 1 d .
H1A H 0.5300 0.2935 0.5998 0.049 Uiso 1 1 calc R
C1 C 0.4274(5) 0.1980(9) 0.6613(5) 0.052(2) Uani 1 1 d .
H1B H 0.4468 0.2224 0.7207 0.063 Uiso 1 1 calc R
C2 C 0.3736(5) 0.1301(8) 0.4860(5) 0.053(2) Uani 1 1 d .
H2A H 0.3555 0.1076 0.4259 0.063 Uiso 1 1 calc R
C3 C 0.4534(4) 0.2090(8) 0.5037(5) 0.0414(17) Uani 1 1 d .
C4 C 0.3470(5) 0.1175(9) 0.6481(6) 0.058(2) Uani 1 1 d .
H4A H 0.3112 0.0859 0.6980 0.069 Uiso 1 1 calc R
C5 C 0.3194(5) 0.0835(9) 0.5599(6) 0.055(2) Uani 1 1 d .
H5A H 0.2641 0.0290 0.5496 0.066 Uiso 1 1 calc R
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
Cu1 0.0307(6) 0.0450(7) 0.0436(7) 0.000 0.000 0.0033(6)
Cl2 0.0409(9) 0.0619(11) 0.0574(12) 0.0116(10) 0.0105(9) -0.0003(9)
Cl3 0.0393(10) 0.0577(12) 0.0717(13) 0.0153(11) -0.0151(10) 0.0024(9)
Cl4 0.0538(11) 0.0806(14) 0.0474(11) 0.0139(12) 0.0122(9) 0.0162(10)
N1 0.028(3) 0.051(4) 0.043(3) -0.004(3) -0.010(3) 0.001(3)
C1 0.046(4) 0.066(6) 0.045(5) 0.003(4) 0.005(4) 0.017(4)
C2 0.056(5) 0.058(5) 0.044(4) 0.000(4) -0.016(4) 0.005(4)
C3 0.038(4) 0.042(4) 0.044(4) 0.006(4) 0.001(3) 0.009(3)
C4 0.044(4) 0.066(5) 0.064(5) 0.013(5) 0.019(4) 0.007(4)
C5 0.040(4) 0.049(5) 0.075(6) -0.001(5) -0.010(4) -0.007(4)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
Cl2 Cu1 Cl2 136.73(11) 2_655 .
Cl2 Cu1 Cl3 98.88(7) 2_655 .
Cl2 Cu1 Cl3 99.01(7) . .
Cl2 Cu1 Cl3 99.01(7) 2_655 2_655
Cl2 Cu1 Cl3 98.89(7) . 2_655
Cl3 Cu1 Cl3 130.12(11) . 2_655
C1 N1 C3 121.2(6) . .
C1 N1 H1A 119.4 . .
C3 N1 H1A 119.4 . .
N1 C1 C4 120.7(7) . .
N1 C1 H1B 119.6 . .
C4 C1 H1B 119.6 . .
C3 C2 C5 118.2(7) . .
C3 C2 H2A 120.9 . .
C5 C2 H2A 120.9 . .
N1 C3 C2 120.9(6) . .
N1 C3 Cl4 116.6(5) . .
C2 C3 Cl4 122.5(6) . .
C1 C4 C5 118.8(7) . .
C1 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C4 C5 C2 120.2(7) . .
C4 C5 H5A 119.9 . .
C2 C5 H5A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl2 2.2265(18) 2_655
Cu1 Cl2 2.2265(18) .
Cu1 Cl3 2.2559(17) .
Cu1 Cl3 2.2560(17) 2_655
Cl4 C3 1.714(7) .
N1 C1 1.331(8) .
N1 C3 1.338(7) .
N1 H1A 0.8600 .
C1 C4 1.353(10) .
C1 H1B 0.9300 .
C2 C3 1.352(9) .
C2 C5 1.387(9) .
C2 H2A 0.9300 .
C4 C5 1.371(10) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
