#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207006.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_7207006
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Yong, Anna Marie'
'Hu, Jian Jin'
'Young, David J.'
'Zhang, Xinhai'
'Zong, Yun'
'Xu, Jianwei'
'Zuo, Jing-Lin'
'Hor, T. S. Andy'
_publ_section_title
;
 Zinc, cobalt and copper coordination polymers with different structural
 motifs from picolyl-triazole hybrid ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              961
_journal_paper_doi               10.1039/c1ce05808h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C24 H40 Cl2 Cu N8 O12'
_chemical_formula_weight         767.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.911(8)
_cell_length_b                   10.004(9)
_cell_length_c                   19.252(17)
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.30
_cell_volume                     1684(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0659
_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)+(0.1040P)²+0.7806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                2295
_reflns_number_total             2950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05808h.txt
_cod_data_source_block           a250
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7207006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.5000 1.0000 0.5000 0.0407(3) Uani 1 2 d S
N1 N 0.4201(4) 0.9578(4) 0.58895(18) 0.0315(9) Uani 1 1 d .
N2 N 0.3058(4) 0.8730(4) 0.58155(18) 0.0327(9) Uani 1 1 d .
N3 N 0.2717(4) 0.8600(4) 0.64435(17) 0.0272(8) Uani 1 1 d .
C1 C 0.4577(5) 0.9984(4) 0.6579(2) 0.0318(10) Uani 1 1 d .
C2 C 0.3617(5) 0.9359(5) 0.6923(2) 0.0303(10) Uani 1 1 d .
H2 H 0.3582 0.9436 0.7407 0.036 Uiso 1 1 calc R
C3 C 0.1434(5) 0.7750(5) 0.6524(2) 0.0357(11) Uani 1 1 d .
H3A H 0.1441 0.7620 0.7029 0.043 Uiso 1 1 calc R
H3B H 0.1555 0.6872 0.6315 0.043 Uiso 1 1 calc R
C4 C -0.2736(5) 0.8043(5) 0.5732(2) 0.0346(11) Uani 1 1 d .
H4 H -0.3601 0.7486 0.5668 0.042 Uiso 1 1 calc R
C5 C -0.1341(5) 0.7523(5) 0.6053(2) 0.0323(10) Uani 1 1 d .
H5 H -0.1250 0.6620 0.6188 0.039 Uiso 1 1 calc R
C6 C -0.0090(5) 0.8346(5) 0.6170(2) 0.0282(10) Uani 1 1 d .
C7 C -0.0277(5) 0.9663(4) 0.5961(2) 0.0289(10) Uani 1 1 d .
H7 H 0.0564 1.0249 0.6048 0.035 Uiso 1 1 calc R
C8 C -0.1667(5) 1.0119(5) 0.5629(2) 0.0310(10) Uani 1 1 d .
H8 H -0.1766 1.1015 0.5480 0.037 Uiso 1 1 calc R
C9 C 0.5871(5) 1.0915(5) 0.6863(2) 0.0372(11) Uani 1 1 d .
H9A H 0.5482 1.1642 0.7120 0.045 Uiso 1 1 calc R
H9B H 0.6250 1.1311 0.6465 0.045 Uiso 1 1 calc R
C10 C 0.7189(5) 1.0250(5) 0.7352(3) 0.0395(12) Uani 1 1 d .
H10A H 0.6828 0.9889 0.7763 0.047 Uiso 1 1 calc R
H10B H 0.7558 0.9500 0.7104 0.047 Uiso 1 1 calc R
C11 C 0.8496(6) 1.1199(6) 0.7603(3) 0.0488(13) Uani 1 1 d .
H11A H 0.8875 1.1549 0.7194 0.059 Uiso 1 1 calc R
H11B H 0.8131 1.1955 0.7848 0.059 Uiso 1 1 calc R
C12 C 0.9778(8) 1.0507(8) 0.8096(4) 0.095(3) Uani 1 1 d .
H12A H 0.9412 1.0188 0.8509 0.142 Uiso 1 1 calc R
H12B H 1.0613 1.1131 0.8243 0.142 Uiso 1 1 calc R
H12C H 1.0137 0.9756 0.7854 0.142 Uiso 1 1 calc R
N4 N -0.2910(4) 0.9318(4) 0.55063(17) 0.0300(9) Uani 1 1 d .
Cl1 Cl 0.33678(14) 0.83496(12) 0.89138(6) 0.0425(4) Uani 1 1 d .
O3 O 0.3950(6) 0.9531(4) 0.8669(2) 0.0710(13) Uani 1 1 d .
O2 O 0.4519(5) 0.7715(4) 0.9417(2) 0.0720(13) Uani 1 1 d .
O4 O 0.2156(5) 0.8698(5) 0.9256(2) 0.0854(15) Uani 1 1 d .
O1 O 0.2845(6) 0.7487(4) 0.8335(2) 0.0770(14) Uani 1 1 d .
O1W O 0.7604(6) 1.4315(6) 0.5353(4) 0.1028(18) Uani 1 1 d D
H1W H 0.776(9) 1.493(7) 0.504(4) 0.123 Uiso 1 1 d D
H2W H 0.843(6) 1.382(7) 0.541(4) 0.123 Uiso 1 1 d D
O2W O 0.5505(4) 1.2364(4) 0.5387(2) 0.0531(10) Uani 1 1 d D
H3W H 0.478(4) 1.274(5) 0.556(3) 0.064 Uiso 1 1 d D
H4W H 0.613(5) 1.305(4) 0.536(3) 0.064 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 N1 179.998(1) 3_676 .
N1 Cu1 N4 87.97(14) 3_676 3_576
N1 Cu1 N4 92.04(14) . 3_576
N1 Cu1 N4 92.03(14) 3_676 1_655
N1 Cu1 N4 87.96(14) . 1_655
N4 Cu1 N4 180.0(2) 3_576 1_655
N2 N1 C1 109.7(3) . .
N2 N1 Cu1 115.9(3) . .
C1 N1 Cu1 134.5(3) . .
N3 N2 N1 106.2(3) . .
N2 N3 C2 111.5(4) . .
N2 N3 C3 118.9(3) . .
C2 N3 C3 129.5(4) . .
C2 C1 N1 106.5(4) . .
C2 C1 C9 129.1(4) . .
N1 C1 C9 124.4(4) . .
C1 C2 N3 106.2(4) . .
N3 C3 C6 112.1(4) . .
N4 C4 C5 122.6(4) . .
C6 C5 C4 118.8(4) . .
C5 C6 C7 118.5(4) . .
C5 C6 C3 117.9(4) . .
C7 C6 C3 123.6(4) . .
C8 C7 C6 120.4(4) . .
N4 C8 C7 121.7(4) . .
C1 C9 C10 113.8(4) . .
C11 C10 C9 112.4(4) . .
C12 C11 C10 110.9(5) . .
C4 N4 C8 117.8(4) . .
C4 N4 Cu1 120.5(3) . 1_455
C8 N4 Cu1 121.7(3) . 1_455
O3 Cl1 O4 108.3(3) . .
O3 Cl1 O1 109.5(3) . .
O4 Cl1 O1 110.7(3) . .
O3 Cl1 O2 109.9(3) . .
O4 Cl1 O2 108.0(3) . .
O1 Cl1 O2 110.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.022(4) 3_676
Cu1 N1 2.022(4) .
Cu1 N4 2.044(4) 3_576
Cu1 N4 2.044(4) 1_655
N1 N2 1.312(5) .
N1 C1 1.366(6) .
N2 N3 1.309(5) .
N3 C2 1.336(6) .
N3 C3 1.457(6) .
C1 C2 1.336(6) .
C1 C9 1.501(6) .
C3 C6 1.518(6) .
C4 N4 1.347(6) .
C4 C5 1.378(6) .
C5 C6 1.368(6) .
C6 C7 1.379(6) .
C7 C8 1.357(6) .
C8 N4 1.350(6) .
C9 C10 1.509(7) .
C10 C11 1.507(7) .
C11 C12 1.505(8) .
N4 Cu1 2.044(4) 1_455
Cl1 O3 1.409(5) .
Cl1 O4 1.413(5) .
Cl1 O1 1.415(4) .
Cl1 O2 1.417(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O4 0.89(2) 2.03(4) 2.872(8) 156(7) 4_685
O1W H1W Cl1 0.89(2) 2.90(2) 3.786(7) 173(8) 4_685
O1W H2W O3 0.88(2) 2.73(8) 3.283(8) 122(7) 2_656
O1W H2W O2 0.88(2) 2.11(2) 2.982(8) 177(9) 2_656
O1W H2W Cl1 0.88(2) 2.93(5) 3.721(6) 150(7) 2_656
O2W H3W O4 0.870(19) 2.06(2) 2.917(6) 168(6) 2_556
O2W H4W O1W 0.892(19) 1.83(2) 2.713(7) 173(5) .
