#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:51 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180405 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207421.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_7207421
loop_
_publ_author_name
'Tian, Li'
'Chen, Zhi'
'Yu, Ao'
'Song, Hai-Bin'
'Cheng, Peng'
_publ_section_title
;
 Novel flexible bis-triazole bridged copper(ii) coordination polymers
 varying from one- to three-dimensionality
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2032
_journal_paper_doi               10.1039/c2ce06204f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H28 Cl2 Cu N12 O10'
_chemical_formula_weight         682.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            8
_cell_length_a                   25.054(2)
_cell_length_b                   13.2154(9)
_cell_length_c                   17.3885(13)
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2137
_cell_measurement_theta_min      2.8472
_cell_volume                     5757.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3454
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.8229
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2807
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      2.330
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+42.0785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                1018
_reflns_number_total             1272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06204f.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7207421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.1250 0.6250 0.1250 0.0206(10) Uani 1 4 d S . .
O1 O 0.1250 0.6250 0.2634(5) 0.032(2) Uani 1 2 d S . .
H1A H 0.1266 0.5742 0.2935 0.039 Uiso 0.50 1 d PR . .
H1B H 0.0930 0.6452 0.2552 0.039 Uiso 0.50 1 d PR . .
N2 N 0.0039(3) 0.4200(6) 0.1680(5) 0.031(2) Uani 1 1 d . . .
N3 N 0.0190(5) 0.3822(7) 0.0990(5) 0.049(3) Uani 1 1 d . . .
N1 N 0.0679(3) 0.5173(6) 0.1294(4) 0.0252(19) Uani 1 1 d . . .
C1 C 0.0337(4) 0.5002(7) 0.1852(6) 0.026(2) Uani 1 1 d . . .
H1 H 0.0307 0.5384 0.2298 0.032 Uiso 1 1 calc R . .
C2 C 0.0572(5) 0.4435(9) 0.0784(6) 0.046(3) Uani 1 1 d . . .
H2 H 0.0756 0.4367 0.0322 0.055 Uiso 1 1 calc R . .
C3 C -0.0373(4) 0.3706(8) 0.2144(7) 0.038(3) Uani 1 1 d . . .
H3A H -0.0625 0.3374 0.1804 0.046 Uiso 1 1 calc R . .
H3B H -0.0565 0.4217 0.2433 0.046 Uiso 1 1 calc R . .
C4 C -0.0146(5) 0.2933(8) 0.2698(6) 0.038(3) Uani 1 1 d . . .
H4A H -0.0435 0.2656 0.3004 0.045 Uiso 1 1 calc R . .
H4B H 0.0099 0.3270 0.3045 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.13145(14) 0.3750 0.3750 0.0381(12) Uani 1 2 d SD . .
O3 O 0.1031(5) 0.4357(11) 0.3226(7) 0.039(4) Uani 0.50 1 d PDU A -1
O2 O 0.1864(4) 0.3750(11) 0.3750(9) 0.127(8) Uani 1 2 d SDU A -1
O5 O 0.1213(6) 0.4319(15) 0.4513(7) 0.088(7) Uani 0.50 1 d PDU A -1
O4 O 0.1078(6) 0.2797(9) 0.3873(13) 0.117(11) Uani 0.50 1 d PDU A -1
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'
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'
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 89.8(5) 3_565 .
N1 Cu1 N1 90.3(5) 3_565 2_565
N1 Cu1 N1 175.6(4) . 2_565
N1 Cu1 N1 175.6(4) 3_565 4
N1 Cu1 N1 90.3(5) . 4
N1 Cu1 N1 89.8(5) 2_565 4
N1 Cu1 O1 87.8(2) 3_565 3_565
N1 Cu1 O1 92.2(2) . 3_565
N1 Cu1 O1 92.2(2) 2_565 3_565
N1 Cu1 O1 87.8(2) 4 3_565
N1 Cu1 O1 92.2(2) 3_565 .
N1 Cu1 O1 87.8(2) . .
N1 Cu1 O1 87.8(2) 2_565 .
N1 Cu1 O1 92.2(2) 4 .
O1 Cu1 O1 180.000(1) 3_565 .
Cu1 O1 H1A 127.9 . .
Cu1 O1 H1B 80.4 . .
H1A O1 H1B 113.0 . .
C1 N2 N3 109.6(8) . .
C1 N2 C3 128.9(9) . .
N3 N2 C3 121.4(9) . .
C2 N3 N2 102.6(8) . .
C1 N1 C2 103.4(8) . .
C1 N1 Cu1 127.7(6) . .
C2 N1 Cu1 128.8(7) . .
N1 C1 N2 109.8(9) . .
N1 C1 H1 125.1 . .
N2 C1 H1 125.1 . .
N3 C2 N1 114.6(9) . .
N3 C2 H2 122.7 . .
N1 C2 H2 122.7 . .
N2 C3 C4 112.8(9) . .
N2 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
N2 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C3 C4 C4 113.5(12) . 21
C3 C4 H4A 108.9 . .
C4 C4 H4A 108.9 21 .
C3 C4 H4B 108.9 . .
C4 C4 H4B 108.9 21 .
H4A C4 H4B 107.7 . .
O2 Cl1 O3 120.3(9) . .
O2 Cl1 O3 120.3(9) . 7
O3 Cl1 O3 119.4(11) . 7
O2 Cl1 O4 114.9(10) . .
O3 Cl1 O4 113.4(7) . .
O3 Cl1 O4 34.8(9) 7 .
O2 Cl1 O4 114.9(10) . 7
O3 Cl1 O4 34.8(9) . 7
O3 Cl1 O4 113.4(7) 7 7
O4 Cl1 O4 130.2(15) . 7
O2 Cl1 O5 99.5(8) . 7
O3 Cl1 O5 68.8(8) . 7
O3 Cl1 O5 101.3(6) 7 7
O4 Cl1 O5 68.0(8) . 7
O4 Cl1 O5 103.6(7) 7 7
O2 Cl1 O5 99.5(8) . .
O3 Cl1 O5 101.3(6) . .
O3 Cl1 O5 68.8(8) 7 .
O4 Cl1 O5 103.6(7) . .
O4 Cl1 O5 68.0(8) 7 .
O5 Cl1 O5 161.0(11) 7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.019(8) 3_565
Cu1 N1 2.019(8) .
Cu1 N1 2.019(8) 2_565
Cu1 N1 2.019(8) 4
Cu1 O1 2.406(9) 3_565
Cu1 O1 2.406(9) .
O1 H1A 0.8527 .
O1 H1B 0.8564 .
N2 C1 1.330(12) .
N2 N3 1.354(13) .
N2 C3 1.462(13) .
N3 C2 1.305(15) .
N1 C1 1.314(12) .
N1 C2 1.345(13) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.515(15) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C4 1.52(2) 21
C4 H4A 0.9700 .
C4 H4B 0.9700 .
Cl1 O2 1.377(10) .
Cl1 O3 1.406(8) .
Cl1 O3 1.406(8) 7
Cl1 O4 1.408(9) .
Cl1 O4 1.408(8) 7
Cl1 O5 1.546(8) 7
Cl1 O5 1.546(8) .
