#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:20:24 +0100 (jue 24 de mar de 2016) $
#$Revision: 179573 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503892.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_4503892
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), Br4 Cu'
_chemical_formula_sum            'C10 H10 Br4 Cl2 Cu N2'
_chemical_formula_weight         612.28
_chemical_name_common            '[4ClPy]2[CuBr4]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 98.446(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.010(2)
_cell_length_b                   7.6734(9)
_cell_length_c                   13.8038(17)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.68
_cell_measurement_theta_min      2.43
_cell_volume                     1782.2(4)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1922
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        'no decay was observed'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.480
_exptl_absorpt_correction_T_max  0.128
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XPREP, Bruker SHELXTL v. 5.10'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.0072(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0461
_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)+(0.0741P)²+6.9975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                1061
_reflns_number_total             1485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060153jsi20060319_121532.cif
_cod_data_source_block           fa252a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Br1 Br 0.08072(5) 0.15162(14) 0.34908(7) 0.0553(4) Uani 1 1 d .
Br2 Br -0.09607(6) -0.24082(14) 0.30148(7) 0.0660(4) Uani 1 1 d .
Cl4 Cl 0.24186(14) 0.0449(3) 0.57415(17) 0.0584(7) Uani 1 1 d .
Cu Cu 0.0000 -0.05591(19) 0.2500 0.0465(5) Uani 1 2 d S
N1 N 0.3998(5) -0.1974(10) 0.3867(6) 0.055(2) Uani 1 1 d .
H1A H 0.4301 -0.2463 0.3500 0.067 Uiso 1 1 calc R
C2 C 0.4258(6) -0.1785(13) 0.4811(7) 0.058(3) Uani 1 1 d .
H2A H 0.4768 -0.2148 0.5066 0.070 Uiso 1 1 calc R
C3 C 0.3781(6) -0.1064(13) 0.5410(7) 0.058(2) Uani 1 1 d .
H3A H 0.3955 -0.0962 0.6078 0.069 Uiso 1 1 calc R
C4 C 0.3037(5) -0.0485(10) 0.5012(6) 0.0389(18) Uani 1 1 d .
C5 C 0.2783(5) -0.0698(11) 0.4027(7) 0.050(2) Uani 1 1 d .
H5A H 0.2276 -0.0344 0.3753 0.060 Uiso 1 1 calc R
C6 C 0.3276(5) -0.1424(13) 0.3467(6) 0.056(2) Uani 1 1 d .
H6A H 0.3115 -0.1545 0.2797 0.068 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
Br1 0.0350(5) 0.0638(7) 0.0640(6) -0.0121(5) -0.0031(4) 0.0008(4)
Br2 0.0655(7) 0.0697(7) 0.0673(7) 0.0049(5) 0.0249(5) -0.0197(5)
Cl4 0.0579(14) 0.0603(14) 0.0604(13) -0.0070(11) 0.0198(11) -0.0011(12)
Cu 0.0372(8) 0.0432(8) 0.0600(9) 0.000 0.0106(7) 0.000
N1 0.056(5) 0.058(5) 0.056(5) 0.005(4) 0.019(4) 0.012(4)
C2 0.043(5) 0.061(6) 0.068(7) 0.010(5) 0.000(5) 0.008(5)
C3 0.056(6) 0.073(6) 0.042(5) -0.004(5) -0.002(4) 0.006(5)
C4 0.040(4) 0.036(4) 0.043(4) 0.003(4) 0.011(4) 0.002(4)
C5 0.043(5) 0.050(5) 0.057(5) 0.010(4) 0.006(4) -0.001(4)
C6 0.055(6) 0.070(6) 0.046(5) 0.002(5) 0.013(4) 0.005(5)
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'
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'
Br Br -0.2901 2.4595 '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'
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
Br2 Cu Br2 105.78(8) . 2
Br2 Cu Br1 102.01(4) . 2
Br2 Cu Br1 126.44(4) 2 2
Br2 Cu Br1 126.44(4) . .
Br2 Cu Br1 102.01(4) 2 .
Br1 Cu Br1 96.68(7) 2 .
C2 N1 C6 121.7(8) . .
C2 N1 H1A 119.2 . .
C6 N1 H1A 119.2 . .
N1 C2 C3 120.2(9) . .
N1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C2 C3 C4 119.0(8) . .
C2 C3 H3A 120.5 . .
C4 C3 H3A 120.5 . .
C5 C4 C3 119.5(8) . .
C5 C4 Cl4 120.0(7) . .
C3 C4 Cl4 120.5(7) . .
C6 C5 C4 119.1(8) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
N1 C6 C5 120.4(8) . .
N1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu 2.3958(13) .
Br2 Cu 2.3517(13) .
Cl4 C4 1.716(8) .
Cu Br2 2.3517(13) 2
Cu Br1 2.3958(13) 2
N1 C2 1.321(12) .
N1 C6 1.339(11) .
N1 H1A 0.8600 .
C2 C3 1.357(13) .
C2 H2A 0.9300 .
C3 C4 1.378(12) .
C3 H3A 0.9300 .
C4 C5 1.374(12) .
C5 C6 1.342(12) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
