#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214301.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_7214301
loop_
_publ_author_name
'Das, Lakshmi Kanta'
'Kirillov, Alexander M.'
'Ghosh, Ashutosh'
_publ_section_title
;
 Discrete 0D and polymeric 2D and 3D derivatives assembled from
 [(CuL)2Zn]2+ and dicyanamide blocks (H2L = salen type Schiff bases):
 Genuine supramolecular isomers with distinct topologies
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              3029
_journal_paper_doi               10.1039/c3ce42027b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C38 H32 Cu2 N10 O4 Zn'
_chemical_formula_weight         885.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.440(2)
_cell_length_b                   11.440(2)
_cell_length_c                   24.485(4)
_cell_measurement_reflns_used    12726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.1
_cell_volume                     2775.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12726
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.7575
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0368
_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)+(0.0467P)²+2.1902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2811
_reflns_number_total             3295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42027b2.cif
_cod_data_source_block           2B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2775.2(8)
_cod_database_code               7214301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26209(7) 0.31600(5) 0.92273(2) 0.0621(2) Uani 1 1 d . . .
Zn1 Zn 0.49904(6) 0.49904(6) 1.0000 0.04051(18) Uani 1 2 d S B .
N1 N 0.5593(4) 0.6867(4) 1.03326(16) 0.0616(11) Uani 1 1 d . . .
N3 N 0.6848(7) 0.9133(5) 1.0691(2) 0.110(2) Uani 1 1 d . . .
N5 N 0.6842(6) 1.0017(5) 1.1584(2) 0.0972(19) Uani 1 1 d . . .
C2 C 0.6139(5) 0.7894(5) 1.05307(19) 0.0605(13) Uani 1 1 d . B .
C4 C 0.6755(5) 0.9519(5) 1.1179(2) 0.0614(13) Uani 1 1 d . B .
O11 O 0.4020(4) 0.2985(3) 0.95878(12) 0.0617(9) Uani 1 1 d . B .
C12 C 0.4187(7) 0.1935(5) 0.96022(18) 0.0677(16) Uani 1 1 d U . .
C13 C 0.5396(7) 0.2050(6) 0.9796(2) 0.0744(16) Uani 1 1 d U B .
H13 H 0.6098 0.2891 0.9901 0.089 Uiso 1 1 calc R . .
C14 C 0.5560(9) 0.0939(8) 0.9832(3) 0.101(2) Uani 1 1 d U . .
H14 H 0.6365 0.1039 0.9968 0.121 Uiso 1 1 calc R B .
C15 C 0.4531(12) -0.0342(8) 0.9669(3) 0.126(3) Uani 1 1 d U B .
H15 H 0.4641 -0.1092 0.9700 0.152 Uiso 1 1 calc R . .
C16 C 0.3404(13) -0.0461(8) 0.9469(3) 0.131(4) Uani 1 1 d U . .
H16 H 0.2738 -0.1301 0.9345 0.158 Uiso 1 1 calc R B .
C17 C 0.3172(8) 0.0636(6) 0.9437(2) 0.090(2) Uani 1 1 d U B .
C18 C 0.1846(10) 0.0354(6) 0.9290(3) 0.144(4) Uani 1 1 d D . .
H18 H 0.1263 -0.0528 0.9179 0.173 Uiso 1 1 calc R A 1
N19A N 0.1289(7) 0.1202(6) 0.9287(3) 0.091(3) Uani 0.747(12) 1 d PD B 1
C20A C -0.0197(8) 0.0672(9) 0.9251(5) 0.107(5) Uani 0.747(12) 1 d PD B 1
H20A H -0.0634 -0.0272 0.9146 0.128 Uiso 0.747(12) 1 calc PR B 1
H20B H -0.0524 0.0715 0.9612 0.128 Uiso 0.747(12) 1 calc PR B 1
C21A C -0.0609(12) 0.1376(9) 0.8868(6) 0.142(6) Uani 0.747(12) 1 d PD B 1
H21A H -0.1584 0.0876 0.8832 0.170 Uiso 0.747(12) 1 calc PR B 1
H21B H -0.0224 0.1402 0.8513 0.170 Uiso 0.747(12) 1 calc PR B 1
C22A C -0.0185(7) 0.2749(7) 0.9041(3) 0.106(3) Uani 0.747(12) 1 d PD B 1
H22A H -0.0449 0.2734 0.9419 0.127 Uiso 0.747(12) 1 calc PR B 1
H22B H -0.0651 0.3096 0.8822 0.127 Uiso 0.747(12) 1 calc PR B 1
N19B N 0.181(2) 0.1342(17) 0.9009(8) 0.075(5) Uiso 0.253(12) 1 d PD B 2
C20B C 0.042(2) 0.060(2) 0.8832(10) 0.075(5) Uiso 0.253(12) 1 d PD B 2
H20C H 0.0015 -0.0343 0.8940 0.090 Uiso 0.253(12) 1 calc PR B 2
H20D H 0.0366 0.0636 0.8438 0.090 Uiso 0.253(12) 1 calc PR B 2
C21B C -0.038(3) 0.126(2) 0.9111(12) 0.075(5) Uiso 0.253(12) 1 d PD B 2
H21C H -0.0289 0.1162 0.9500 0.090 Uiso 0.253(12) 1 calc PR B 2
H21D H -0.1317 0.0644 0.9025 0.090 Uiso 0.253(12) 1 calc PR B 2
C22B C -0.0185(7) 0.2749(7) 0.9041(3) 0.106(3) Uani 0.253(12) 1 d PD B 2
H22C H -0.0650 0.2794 0.8718 0.127 Uiso 0.253(12) 1 calc PR B 2
H22D H -0.0538 0.2984 0.9357 0.127 Uiso 0.253(12) 1 calc PR B 2
N23 N 0.1277(4) 0.3661(5) 0.89911(16) 0.0672(12) Uani 1 1 d . B .
C24 C 0.1644(6) 0.4793(6) 0.8755(2) 0.0654(15) Uani 1 1 d . . .
H24 H 0.0959 0.4899 0.8602 0.078 Uiso 1 1 calc R B .
C25 C 0.2972(5) 0.5902(5) 0.87010(17) 0.0527(11) Uani 1 1 d . B .
C26 C 0.3167(7) 0.6987(6) 0.8361(2) 0.0704(16) Uani 1 1 d . . .
H26 H 0.2440 0.6913 0.8162 0.084 Uiso 1 1 calc R B .
C27 C 0.4374(7) 0.8121(6) 0.8318(2) 0.0780(17) Uani 1 1 d . B .
H27 H 0.4492 0.8809 0.8083 0.094 Uiso 1 1 calc R . .
C28 C 0.5421(6) 0.8241(5) 0.8626(2) 0.0707(15) Uani 1 1 d . . .
H28 H 0.6246 0.9039 0.8606 0.085 Uiso 1 1 calc R B .
C29 C 0.5304(5) 0.7219(4) 0.89671(19) 0.0536(12) Uani 1 1 d . B .
H29 H 0.6041 0.7328 0.9169 0.064 Uiso 1 1 calc R . .
C30 C 0.4070(5) 0.6032(4) 0.90026(15) 0.0428(10) Uani 1 1 d . . .
O31 O 0.3946(3) 0.5034(3) 0.93269(11) 0.0472(7) Uani 1 1 d . B .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N19B Cu1 O11 89.6(5) . .
N19B Cu1 O31 161.0(7) . .
O11 Cu1 O31 79.92(13) . .
N19B Cu1 N19A 25.6(6) . .
O11 Cu1 N19A 93.3(2) . .
O31 Cu1 N19A 168.4(2) . .
N19B Cu1 N23 102.2(5) . .
O11 Cu1 N23 166.51(16) . .
O31 Cu1 N23 90.42(17) . .
N19A Cu1 N23 94.5(2) . .
N19B Cu1 N5 73.1(6) . 3_564
O11 Cu1 N5 102.50(16) . 3_564
O31 Cu1 N5 93.68(17) . 3_564
N19A Cu1 N5 97.0(3) . 3_564
N23 Cu1 N5 87.38(17) . 3_564
N19B Cu1 Zn1 134.5(5) . .
O11 Cu1 Zn1 45.51(9) . .
O31 Cu1 Zn1 40.15(8) . .
N19A Cu1 Zn1 129.39(18) . .
N23 Cu1 Zn1 121.74(14) . .
N5 Cu1 Zn1 116.87(14) 3_564 .
O31 Zn1 O31 147.60(18) 6_557 .
O31 Zn1 N1 101.30(14) 6_557 .
O31 Zn1 N1 100.78(15) . .
O31 Zn1 N1 100.78(15) 6_557 6_557
O31 Zn1 N1 101.30(14) . 6_557
N1 Zn1 N1 93.3(2) . 6_557
O31 Zn1 O11 84.78(12) 6_557 .
O31 Zn1 O11 70.42(11) . .
N1 Zn1 O11 169.70(16) . .
N1 Zn1 O11 93.71(15) 6_557 .
O31 Zn1 O11 70.42(11) 6_557 6_557
O31 Zn1 O11 84.78(12) . 6_557
N1 Zn1 O11 93.71(15) . 6_557
N1 Zn1 O11 169.70(16) 6_557 6_557
O11 Zn1 O11 80.4(2) . 6_557
O31 Zn1 Cu1 111.37(9) 6_557 .
O31 Zn1 Cu1 37.24(8) . .
N1 Zn1 Cu1 131.79(12) . .
N1 Zn1 Cu1 113.34(12) 6_557 .
O11 Zn1 Cu1 38.00(9) . .
O11 Zn1 Cu1 66.79(9) 6_557 .
O31 Zn1 Cu1 37.24(8) 6_557 6_557
O31 Zn1 Cu1 111.37(9) . 6_557
N1 Zn1 Cu1 113.34(12) . 6_557
N1 Zn1 Cu1 131.79(12) 6_557 6_557
O11 Zn1 Cu1 66.79(9) . 6_557
O11 Zn1 Cu1 38.01(9) 6_557 6_557
Cu1 Zn1 Cu1 78.59(3) . 6_557
C2 N1 Zn1 167.2(5) . .
C2 N3 C4 122.8(5) . .
C4 N5 Cu1 137.3(5) . 2_665
N1 C2 N3 171.9(6) . .
N5 C4 N3 170.1(6) . .
C12 O11 Cu1 128.2(4) . .
C12 O11 Zn1 135.0(3) . .
Cu1 O11 Zn1 96.49(14) . .
O11 C12 C13 120.8(5) . .
O11 C12 C17 122.6(7) . .
C13 C12 C17 116.6(6) . .
C14 C13 C12 121.2(7) . .
C13 C14 C15 121.0(8) . .
C16 C15 C14 118.6(7) . .
C15 C16 C17 122.6(8) . .
C16 C17 C12 119.9(8) . .
C16 C17 C18 117.7(7) . .
C12 C17 C18 122.0(6) . .
N19B C18 N19A 36.7(9) . .
N19B C18 C17 114.6(11) . .
N19A C18 C17 130.1(6) . .
C18 N19A C20A 122.5(7) . .
C18 N19A Cu1 115.0(6) . .
C20A N19A Cu1 121.9(6) . .
C21A C20A N19A 115.4(8) . .
C20A C21A C22A 112.6(10) . .
C21A C22A N23 112.9(8) . .
C18 N19B C20B 98.4(15) . .
C18 N19B Cu1 125.4(13) . .
C20B N19B Cu1 121.7(14) . .
N19B C20B C21B 108(2) . .
C20B C21B C22B 130(2) . .
N23 C22B C21B 105.2(12) . .
C24 N23 C22B 115.9(5) . .
C24 N23 C22A 115.9(5) . .
C22B N23 C22A 0.0(6) . .
C24 N23 Cu1 121.0(4) . .
C22B N23 Cu1 123.0(4) . .
C22A N23 Cu1 123.0(4) . .
N23 C24 C25 127.6(5) . .
C30 C25 C24 123.3(4) . .
C30 C25 C26 118.5(5) . .
C24 C25 C26 117.9(5) . .
C27 C26 C25 121.8(5) . .
C26 C27 C28 118.8(5) . .
C27 C28 C29 122.5(6) . .
C30 C29 C28 119.0(5) . .
O31 C30 C29 119.6(4) . .
O31 C30 C25 121.1(4) . .
C29 C30 C25 119.4(4) . .
C30 O31 Cu1 124.3(3) . .
C30 O31 Zn1 133.1(3) . .
Cu1 O31 Zn1 102.61(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N19B 1.882(19) .
Cu1 O11 1.924(3) .
Cu1 O31 1.925(3) .
Cu1 N19A 1.987(6) .
Cu1 N23 1.977(5) .
Cu1 N5 2.474(6) 3_564
Cu1 Zn1 3.1042(8) .
Zn1 O31 2.051(3) 6_557
Zn1 O31 2.051(3) .
Zn1 N1 2.066(4) .
Zn1 N1 2.066(4) 6_557
Zn1 O11 2.229(3) .
Zn1 O11 2.229(3) 6_557
Zn1 Cu1 3.1042(8) 6_557
N1 C2 1.128(6) .
N3 C2 1.293(7) .
N3 C4 1.295(7) .
N5 C4 1.123(6) .
N5 Cu1 2.474(6) 2_665
O11 C12 1.308(6) .
C12 C13 1.405(9) .
C12 C17 1.413(8) .
C13 C14 1.378(8) .
C14 C15 1.403(12) .
C15 C16 1.321(13) .
C16 C17 1.408(11) .
C17 C18 1.430(12) .
C18 N19B 1.342(14) .
C18 N19A 1.402(10) .
N19A C20A 1.494(9) .
C20A C21A 1.459(11) .
C21A C22A 1.456(10) .
C22A N23 1.469(8) .
N19B C20B 1.448(14) .
C20B C21B 1.593(19) .
C21B C22B 1.619(18) .
C22B N23 1.469(8) .
N23 C24 1.282(7) .
C24 C25 1.417(8) .
C25 C30 1.399(7) .
C25 C26 1.416(7) .
C26 C27 1.346(8) .
C27 C28 1.363(8) .
C28 C29 1.388(6) .
C29 C30 1.389(7) .
C30 O31 1.339(5) .
