#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:51:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501211.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_4501211
loop_
_publ_author_name
'Awwadi, Firas'
'Willett, Roger D.'
'Twamley, Brendan'
_publ_section_title
;
 Tuning Molecular Structures Using Weak Noncovalent Interactions:
 Theoretical Study and Structure
 oftrans-Bis(2-chloropyridine)dihalocopper(II)
 andtrans-Bis(3-chloropyridine)dibromocopper(II)
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5316
_journal_paper_doi               10.1021/cg200893n
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C10 H8 Br2 Cl2 Cu N2'
_chemical_formula_sum            'C10 H8 Br2 Cl2 Cu N2'
_chemical_formula_weight         450.44
_chemical_name_common            (3-ClPy)2CuBr2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9041(5)
_cell_length_b                   13.8156(16)
_cell_length_c                   12.1585(14)
_cell_measurement_reflns_used    2326
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.23
_cell_volume                     655.77(14)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.45'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      86(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5656
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    8.142
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_correction_T_min  0.1434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: SAINT+, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0364
_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)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                1250
_reflns_number_total             1501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200893n_si_003.cif
_cod_data_source_block           bt690
_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      P2(1)/c
_cod_database_code               4501211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.12004(10) 0.53462(3) 0.34529(3) 0.01096(14) Uani 1 1 d .
Cu1 Cu 0.5000 0.5000 0.5000 0.01248(19) Uani 1 2 d S
Cl1 Cl 0.7832(3) 0.88783(8) 0.40314(9) 0.0180(3) Uani 1 1 d .
N1 N 0.5069(9) 0.6413(3) 0.5413(3) 0.0114(7) Uani 1 1 d .
C2 C 0.6196(10) 0.7092(3) 0.4713(4) 0.0130(9) Uani 1 1 d .
H2 H 0.6971 0.6897 0.4008 0.016 Uiso 1 1 calc R
C3 C 0.6269(10) 0.8062(3) 0.4981(4) 0.0116(9) Uani 1 1 d .
C4 C 0.5113(11) 0.8363(3) 0.6001(4) 0.0148(9) Uani 1 1 d .
H4 H 0.5159 0.9027 0.6203 0.018 Uiso 1 1 calc R
C5 C 0.3894(11) 0.7668(3) 0.6711(4) 0.0144(9) Uani 1 1 d .
H5 H 0.3008 0.7851 0.7406 0.017 Uiso 1 1 calc R
C6 C 0.3971(11) 0.6701(3) 0.6404(3) 0.0119(9) Uani 1 1 d .
H6 H 0.3221 0.6226 0.6913 0.014 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 0.0108(2) 0.0102(2) 0.0118(2) 0.00010(16) -0.00100(15) 0.00043(15)
Cu1 0.0171(4) 0.0075(4) 0.0127(4) -0.0014(3) -0.0050(3) 0.0010(3)
Cl1 0.0211(6) 0.0122(6) 0.0206(6) 0.0049(4) 0.0015(4) -0.0019(4)
N1 0.0113(17) 0.0083(18) 0.0145(19) -0.0003(14) -0.0046(14) 0.0012(13)
C2 0.010(2) 0.015(2) 0.014(2) -0.0019(18) -0.0025(17) 0.0035(16)
C3 0.009(2) 0.012(2) 0.013(2) 0.0033(17) -0.0046(16) -0.0009(15)
C4 0.015(2) 0.009(2) 0.020(2) -0.0020(18) -0.0036(18) 0.0001(16)
C5 0.015(2) 0.017(2) 0.010(2) -0.0025(18) -0.0010(17) 0.0029(17)
C6 0.013(2) 0.011(2) 0.011(2) 0.0008(16) -0.0017(17) -0.0016(16)
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'
Br Br -0.2901 2.4595 '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
N1 Cu1 N1 180.0(2) 3_666 .
N1 Cu1 Br1 89.50(10) 3_666 .
N1 Cu1 Br1 90.50(10) . .
N1 Cu1 Br1 90.50(10) 3_666 3_666
N1 Cu1 Br1 89.50(10) . 3_666
Br1 Cu1 Br1 180.0 . 3_666
C6 N1 C2 118.1(4) . .
C6 N1 Cu1 120.4(3) . .
C2 N1 Cu1 121.5(3) . .
N1 C2 C3 122.3(4) . .
N1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C2 C3 C4 119.8(4) . .
C2 C3 Cl1 118.8(4) . .
C4 C3 Cl1 121.4(3) . .
C5 C4 C3 117.9(4) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C4 C5 C6 119.6(4) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
N1 C6 C5 122.3(4) . .
N1 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.4324(5) .
Cu1 N1 2.016(4) 3_666
Cu1 N1 2.016(4) .
Cu1 Br1 2.4324(5) 3_666
Cl1 C3 1.729(4) .
N1 C6 1.344(5) .
N1 C2 1.343(6) .
C2 C3 1.379(6) .
C2 H2 0.9500 .
C3 C4 1.387(6) .
C4 C5 1.378(6) .
C4 H4 0.9500 .
C5 C6 1.388(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
