#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503226.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_4503226
loop_
_publ_author_name
'Stephenson, Maria D.'
'Prior, Timothy J.'
'Hardie, Michaele J.'
_publ_section_title
;
 New Network Structures from Cu(II) Complexes of Chelating Ligands with
 Appended Hydrogen Bonding Sites
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              643
_journal_paper_doi               10.1021/cg700820d
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C10 H10 Cl2 Cu N4'
_chemical_formula_weight         320.66
_chemical_name_systematic
; 
 [{2,2'-bipyridine-4,4'-diammine}dichlorocopper(II)]
;
_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                 108.8320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7895(2)
_cell_length_b                   19.1727(4)
_cell_length_c                   7.1261(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1136.60(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi 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  0.1649
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9723
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.370
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refal
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0600
_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)+(0.1040P)²+0.0722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                2280
_reflns_number_total             2596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700820d-file001.cif
_cod_data_source_block           complex6
_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_cell_volume        1136.59(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503226
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
Cu1 Cu 0.32917(4) 0.30044(2) 0.72881(5) 0.0248(2) Uani 1 1 d .
Cl1 Cl 0.18629(10) 0.40195(5) 0.64564(16) 0.0425(3) Uani 1 1 d .
N1 N 0.5348(3) 0.35117(14) 0.8726(4) 0.0236(5) Uani 1 1 d .
C1 C 0.6645(3) 0.30960(17) 0.9570(4) 0.0224(6) Uani 1 1 d .
Cl2 Cl 0.16126(8) 0.25816(5) 0.95966(11) 0.0320(3) Uani 1 1 d .
N2 N 0.4738(3) 0.21949(16) 0.8260(4) 0.0247(5) Uani 1 1 d .
C2 C 0.8157(4) 0.33576(18) 1.0542(4) 0.0258(6) Uani 1 1 d .
H2 H 0.892(5) 0.308(2) 1.119(6) 0.024(9) Uiso 1 1 d .
N3 N 0.9889(3) 0.43549(19) 1.1562(5) 0.0357(7) Uani 1 1 d .
C3 C 0.8403(4) 0.40820(18) 1.0652(5) 0.0271(7) Uani 1 1 d .
N4 N 0.8071(4) 0.06137(18) 1.0418(4) 0.0335(6) Uani 1 1 d .
C4 C 0.7067(4) 0.45062(18) 0.9764(5) 0.0288(7) Uani 1 1 d .
H4 H 0.717(5) 0.499(2) 0.988(6) 0.036(11) Uiso 1 1 d .
C5 C 0.5600(4) 0.42038(17) 0.8851(5) 0.0280(7) Uani 1 1 d .
H5 H 0.467(5) 0.450(3) 0.819(7) 0.048(12) Uiso 1 1 d .
C6 C 0.6285(3) 0.23414(16) 0.9330(4) 0.0231(6) Uani 1 1 d .
C7 C 0.7417(4) 0.18274(19) 1.0078(4) 0.0259(6) Uani 1 1 d .
H7 H 0.8491 0.1949 1.0815 0.031 Uiso 1 1 calc R
C8 C 0.6976(4) 0.11258(18) 0.9747(5) 0.0275(7) Uani 1 1 d .
C9 C 0.5348(4) 0.09774(19) 0.8716(5) 0.0290(7) Uani 1 1 d .
H9 H 0.497(3) 0.0530(19) 0.851(5) 0.014(8) Uiso 1 1 d .
C10 C 0.4309(4) 0.15218(19) 0.8001(5) 0.0298(7) Uani 1 1 d .
H10 H 0.324(4) 0.141(2) 0.717(5) 0.029(10) Uiso 1 1 d .
H3A H 0.997(6) 0.479(3) 1.190(8) 0.065(16) Uiso 1 1 d .
H4A H 0.924(8) 0.072(3) 1.068(9) 0.083(18) Uiso 1 1 d .
H3B H 1.058(5) 0.412(2) 1.243(6) 0.028(10) Uiso 1 1 d .
H4B H 0.786(4) 0.022(2) 0.999(5) 0.023(9) Uiso 1 1 d .
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
N2 Cu1 N1 80.31(11) . .
N2 Cu1 Cl1 172.77(8) . .
N1 Cu1 Cl1 92.77(8) . .
N2 Cu1 Cl2 94.32(8) . 4_565
N1 Cu1 Cl2 152.59(8) . 4_565
Cl1 Cu1 Cl2 92.79(3) . 4_565
N2 Cu1 Cl2 88.10(8) . .
N1 Cu1 Cl2 114.64(7) . .
Cl1 Cu1 Cl2 92.96(3) . .
Cl2 Cu1 Cl2 91.84(2) 4_565 .
C5 N1 C1 116.9(3) . .
C5 N1 Cu1 127.7(2) . .
C1 N1 Cu1 115.3(2) . .
N1 C1 C2 122.9(3) . .
N1 C1 C6 113.9(3) . .
C2 C1 C6 123.3(3) . .
Cu1 Cl2 Cu1 109.21(3) 4_566 .
C10 N2 C6 117.6(3) . .
C10 N2 Cu1 125.8(2) . .
C6 N2 Cu1 116.6(2) . .
C1 C2 C3 119.6(3) . .
N3 C3 C4 121.8(3) . .
N3 C3 C2 120.9(3) . .
C4 C3 C2 117.2(3) . .
C5 C4 C3 119.4(3) . .
N1 C5 C4 124.0(3) . .
N2 C6 C7 122.4(3) . .
N2 C6 C1 113.9(3) . .
C7 C6 C1 123.6(3) . .
C6 C7 C8 119.8(3) . .
N4 C8 C7 120.9(3) . .
N4 C8 C9 121.7(3) . .
C7 C8 C9 117.4(3) . .
C10 C9 C8 118.8(3) . .
N2 C10 C9 123.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.984(3) .
Cu1 N1 2.017(3) .
Cu1 Cl1 2.2882(9) .
Cu1 Cl2 2.3003(8) 4_565
Cu1 Cl2 2.6662(8) .
N1 C5 1.344(4) .
N1 C1 1.361(4) .
C1 C2 1.380(4) .
C1 C6 1.479(4) .
Cl2 Cu1 2.3003(8) 4_566
N2 C10 1.340(4) .
N2 C6 1.357(4) .
C2 C3 1.404(5) .
N3 C3 1.362(4) .
C3 C4 1.400(5) .
N4 C8 1.350(4) .
C4 C5 1.372(5) .
C6 C7 1.379(4) .
C7 C8 1.398(5) .
C8 C9 1.411(5) .
C9 C10 1.372(5) .
