#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506857.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_4506857
loop_
_publ_author_name
'Singh, Ruchi'
'Ahmad, Musheer'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Coordination Polymers of Copper and Zinc Ions with a Linear Linker Having
 Imidazole at Each End and an Azo Moiety in the Middle: Pedal Motion, Gas
 Adsorption, and Emission Studies
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5025
_journal_paper_doi               10.1021/cg300988a
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C18 H16 Cl Cu N6 O'
_chemical_formula_sum            'C18 H16 Cl Cu N6 O'
_chemical_formula_weight         431.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.951(5)
_cell_angle_beta                 79.422(7)
_cell_angle_gamma                77.990(5)
_cell_formula_units_Z            2
_cell_length_a                   8.253(3)
_cell_length_b                   8.374(5)
_cell_length_c                   12.733(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.49
_cell_volume                     845.6(6)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 3.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4323
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.7775
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0643
_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)+(0.1198P)²+1.4710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                2355
_reflns_number_total             2921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300988a_si_002.cif
_cod_data_source_block           compound4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        845.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu -0.93553(9) -0.64589(7) -0.42920(5) 0.0353(3) Uani 1 1 d .
Cl1 Cl -1.28662(18) -0.59856(19) -0.37702(13) 0.0460(4) Uani 1 1 d .
OW1 O -0.4961(5) -0.2806(5) 0.5181(4) 0.0442(11) Uani 1 1 d D
N1 N -0.9072(5) -0.5352(5) -0.3104(3) 0.0234(9) Uani 1 1 d .
N2 N -0.8133(5) -0.4207(5) -0.1884(3) 0.0188(8) Uani 1 1 d .
N3 N -0.3632(6) -0.1993(5) 0.0267(4) 0.0369(11) Uani 1 1 d .
N4 N -0.4170(6) -0.1735(6) 0.1194(4) 0.0369(11) Uani 1 1 d .
N5 N 0.0129(5) 0.0656(5) 0.3414(3) 0.0189(8) Uani 1 1 d .
N6 N 0.0822(5) 0.2121(5) 0.4570(3) 0.0226(9) Uani 1 1 d .
C1 C -0.7707(6) -0.5045(5) -0.2799(4) 0.0206(10) Uani 1 1 d .
H1 H -0.6613 -0.5363 -0.3164 0.025 Uiso 1 1 calc R
C2 C -1.0421(6) -0.4684(6) -0.2340(4) 0.0252(11) Uani 1 1 d .
H2 H -1.1540 -0.4716 -0.2344 0.030 Uiso 1 1 calc R
C3 C -0.9866(6) -0.3979(6) -0.1589(4) 0.0241(11) Uani 1 1 d .
H3 H -1.0517 -0.3446 -0.0992 0.029 Uiso 1 1 calc R
C4 C -0.7024(6) -0.3653(5) -0.1311(4) 0.0196(10) Uani 1 1 d .
C5 C -0.7419(6) -0.3622(6) -0.0201(4) 0.0248(11) Uani 1 1 d .
H5 H -0.8378 -0.3968 0.0162 0.030 Uiso 1 1 calc R
C6 C -0.6359(8) -0.3066(6) 0.0360(4) 0.0340(13) Uani 1 1 d .
H6 H -0.6605 -0.3032 0.1102 0.041 Uiso 1 1 calc R
C7 C -0.4916(6) -0.2557(6) -0.0203(5) 0.0322(13) Uani 1 1 d .
C8 C -0.4544(6) -0.2624(6) -0.1303(4) 0.0286(12) Uani 1 1 d .
H8 H -0.3570 -0.2307 -0.1667 0.034 Uiso 1 1 calc R
C9 C -0.5588(6) -0.3150(6) -0.1870(4) 0.0255(11) Uani 1 1 d .
H9 H -0.5342 -0.3171 -0.2612 0.031 Uiso 1 1 calc R
C10 C -0.2911(7) -0.1185(6) 0.1693(5) 0.0332(13) Uani 1 1 d .
C11 C -0.3471(7) -0.0818(6) 0.2744(4) 0.0298(12) Uani 1 1 d .
H11 H -0.4530 -0.0976 0.3077 0.036 Uiso 1 1 calc R
C12 C -0.2465(6) -0.0211(6) 0.3318(5) 0.0281(11) Uani 1 1 d .
H12 H -0.2850 0.0045 0.4031 0.034 Uiso 1 1 calc R
C13 C -0.0879(6) 0.0010(5) 0.2817(4) 0.0217(10) Uani 1 1 d .
C14 C -0.0282(7) -0.0367(6) 0.1765(4) 0.0293(12) Uani 1 1 d .
H14 H 0.0785 -0.0223 0.1440 0.035 Uiso 1 1 calc R
C15 C -0.1299(8) -0.0969(6) 0.1194(4) 0.0371(14) Uani 1 1 d .
H15 H -0.0911 -0.1229 0.0482 0.044 Uiso 1 1 calc R
C16 C -0.0439(6) 0.1721(6) 0.4212(4) 0.0206(10) Uani 1 1 d .
H16 H -0.1570 0.2120 0.4475 0.025 Uiso 1 1 calc R
C17 C 0.2280(6) 0.1264(6) 0.3977(4) 0.0269(11) Uani 1 1 d .
H17 H 0.3367 0.1315 0.4053 0.032 Uiso 1 1 calc R
C18 C 0.1880(6) 0.0338(6) 0.3268(4) 0.0241(11) Uani 1 1 d .
H18 H 0.2623 -0.0366 0.2784 0.029 Uiso 1 1 calc R
H1O H -0.547(6) -0.331(6) 0.479(4) 0.014(12) Uiso 1 1 d .
H2O H -0.400(5) -0.356(7) 0.511(6) 0.06(2) Uiso 1 1 d 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'
O O 0.0106 0.0060 '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
N1 Cu1 N6 167.10(17) . 1_444
N1 Cu1 Cu1 100.17(12) . 2_344
N6 Cu1 Cu1 89.77(12) 1_444 2_344
C1 N1 C2 105.9(4) . .
C1 N1 Cu1 132.1(4) . .
C2 N1 Cu1 122.0(3) . .
C1 N2 C3 107.3(4) . .
C1 N2 C4 127.3(4) . .
C3 N2 C4 125.5(4) . .
N4 N3 C7 108.8(5) . .
N3 N4 C10 110.3(5) . .
C16 N5 C18 107.1(4) . .
C16 N5 C13 126.3(4) . .
C18 N5 C13 126.6(4) . .
C16 N6 C17 106.2(4) . .
C16 N6 Cu1 126.3(4) . 1_666
C17 N6 Cu1 127.4(3) . 1_666
N1 C1 N2 110.7(4) . .
C3 C2 N1 109.7(4) . .
C2 C3 N2 106.5(4) . .
C5 C4 C9 121.5(4) . .
C5 C4 N2 118.8(4) . .
C9 C4 N2 119.8(4) . .
C4 C5 C6 119.1(5) . .
C5 C6 C7 119.5(5) . .
C8 C7 C6 120.2(4) . .
C8 C7 N3 113.4(5) . .
C6 C7 N3 126.4(5) . .
C9 C8 C7 121.1(5) . .
C8 C9 C4 118.7(5) . .
C11 C10 C15 119.8(5) . .
C11 C10 N4 113.1(5) . .
C15 C10 N4 127.0(5) . .
C10 C11 C12 120.3(5) . .
C13 C12 C11 119.5(5) . .
C14 C13 C12 121.2(4) . .
C14 C13 N5 120.0(4) . .
C12 C13 N5 118.8(4) . .
C13 C14 C15 119.0(5) . .
C14 C15 C10 120.1(5) . .
N6 C16 N5 111.1(4) . .
C18 C17 N6 109.6(4) . .
C17 C18 N5 105.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.903(4) .
Cu1 N6 1.904(4) 1_444
Cu1 Cu1 3.0584(17) 2_344
N1 C1 1.335(6) .
N1 C2 1.385(7) .
N2 C1 1.354(6) .
N2 C3 1.386(6) .
N2 C4 1.434(6) .
N3 N4 1.200(7) .
N3 C7 1.478(7) .
N4 C10 1.476(7) .
N5 C16 1.353(6) .
N5 C18 1.394(6) .
N5 C13 1.428(6) .
N6 C16 1.321(6) .
N6 C17 1.385(7) .
N6 Cu1 1.904(4) 1_666
C2 C3 1.352(7) .
C4 C5 1.392(7) .
C4 C9 1.394(7) .
C5 C6 1.392(7) .
C6 C7 1.403(8) .
C7 C8 1.380(8) .
C8 C9 1.375(7) .
C10 C11 1.368(8) .
C10 C15 1.408(8) .
C11 C12 1.390(7) .
C12 C13 1.390(7) .
C13 C14 1.375(7) .
C14 C15 1.392(7) .
C17 C18 1.357(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N6 Cu1 N1 C1 36.6(10) 1_444
Cu1 Cu1 N1 C1 -103.3(4) 2_344
N6 Cu1 N1 C2 -142.8(7) 1_444
Cu1 Cu1 N1 C2 77.3(4) 2_344
C7 N3 N4 C10 179.4(4) .
C2 N1 C1 N2 -0.4(5) .
Cu1 N1 C1 N2 -179.9(3) .
C3 N2 C1 N1 0.4(5) .
C4 N2 C1 N1 -179.9(4) .
C1 N1 C2 C3 0.3(6) .
Cu1 N1 C2 C3 179.8(3) .
N1 C2 C3 N2 0.0(6) .
C1 N2 C3 C2 -0.2(5) .
C4 N2 C3 C2 -179.9(4) .
C1 N2 C4 C5 -146.1(5) .
C3 N2 C4 C5 33.6(7) .
C1 N2 C4 C9 34.4(7) .
C3 N2 C4 C9 -146.0(5) .
C9 C4 C5 C6 0.4(7) .
N2 C4 C5 C6 -179.2(4) .
C4 C5 C6 C7 -0.3(7) .
C5 C6 C7 C8 -0.7(7) .
C5 C6 C7 N3 -177.6(5) .
N4 N3 C7 C8 169.7(4) .
N4 N3 C7 C6 -13.2(7) .
C6 C7 C8 C9 1.5(8) .
N3 C7 C8 C9 178.8(4) .
C7 C8 C9 C4 -1.4(7) .
C5 C4 C9 C8 0.4(7) .
N2 C4 C9 C8 180.0(4) .
N3 N4 C10 C11 178.0(4) .
N3 N4 C10 C15 0.1(7) .
C15 C10 C11 C12 0.9(7) .
N4 C10 C11 C12 -177.1(4) .
C10 C11 C12 C13 -0.5(7) .
C11 C12 C13 C14 -0.3(7) .
C11 C12 C13 N5 179.1(4) .
C16 N5 C13 C14 148.2(5) .
C18 N5 C13 C14 -30.3(7) .
C16 N5 C13 C12 -31.3(7) .
C18 N5 C13 C12 150.3(5) .
C12 C13 C14 C15 0.5(7) .
N5 C13 C14 C15 -178.9(4) .
C13 C14 C15 C10 0.0(7) .
C11 C10 C15 C14 -0.7(8) .
N4 C10 C15 C14 177.0(5) .
C17 N6 C16 N5 -0.3(5) .
Cu1 N6 C16 N5 -178.5(3) 1_666
C18 N5 C16 N6 1.0(5) .
C13 N5 C16 N6 -177.7(4) .
C16 N6 C17 C18 -0.5(5) .
Cu1 N6 C17 C18 177.6(3) 1_666
N6 C17 C18 N5 1.1(5) .
C16 N5 C18 C17 -1.3(5) .
C13 N5 C18 C17 177.4(4) .
