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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/42/7214299.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_7214299
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            'C42 H40 Cu2 N10 O4 Zn'
_chemical_formula_weight         941.29
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.427(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.463(4)
_cell_length_b                   10.3101(19)
_cell_length_c                   17.114(3)
_cell_measurement_reflns_used    13547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.8
_cell_volume                     3963.4(12)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13547
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0328
_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)+(0.0342P)²+3.1888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                2648
_reflns_number_total             3517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42027b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.055628(15) 0.04216(3) 0.68419(2) 0.03894(13) Uani 1 1 d .
Zn1 Zn 0.0000 0.31135(5) 0.7500 0.04523(16) Uani 1 2 d S
O31 O 0.06612(9) 0.22951(18) 0.69473(12) 0.0454(5) Uani 1 1 d .
O11 O -0.02630(9) 0.0801(2) 0.67749(12) 0.0472(6) Uani 1 1 d .
N19 N 0.04051(11) -0.1293(2) 0.63824(15) 0.0421(6) Uani 1 1 d .
C29 C 0.10831(15) 0.4035(3) 0.62380(19) 0.0493(8) Uani 1 1 d .
H29 H 0.0721 0.4471 0.6243 0.059 Uiso 1 1 calc R
N1 N 0.04578(14) 0.4281(3) 0.8219(2) 0.0635(8) Uani 1 1 d .
C30 C 0.11380(13) 0.2858(3) 0.66241(17) 0.0397(7) Uani 1 1 d .
C18 C -0.00013(14) -0.1544(3) 0.58664(18) 0.0422(8) Uani 1 1 d .
N23 N 0.13935(10) 0.0155(2) 0.71331(14) 0.0410(6) Uani 1 1 d .
C17 C -0.04931(13) -0.0638(3) 0.57045(17) 0.0396(7) Uani 1 1 d .
C14 C -0.14896(14) 0.0955(3) 0.54140(19) 0.0504(8) Uani 1 1 d .
H14 H -0.1817 0.1485 0.5317 0.060 Uiso 1 1 calc R
C13 C -0.11001(13) 0.1234(3) 0.60085(19) 0.0453(8) Uani 1 1 d .
H13 H -0.1170 0.1960 0.6317 0.054 Uiso 1 1 calc R
C24 C 0.18000(13) 0.1036(3) 0.71044(18) 0.0424(7) Uani 1 1 d .
C25 C 0.16972(13) 0.2246(3) 0.66652(17) 0.0413(7) Uani 1 1 d .
C12 C -0.06017(13) 0.0470(3) 0.61698(17) 0.0387(7) Uani 1 1 d .
C22 C 0.15394(13) -0.1080(3) 0.7534(2) 0.0495(8) Uani 1 1 d .
H22A H 0.1608 -0.0911 0.8085 0.059 Uiso 1 1 calc R
H22B H 0.1904 -0.1429 0.7319 0.059 Uiso 1 1 calc R
C20 C 0.08453(15) -0.2293(3) 0.6617(2) 0.0561(9) Uani 1 1 d .
H20A H 0.1184 -0.2261 0.6270 0.067 Uiso 1 1 calc R
H20B H 0.0667 -0.3147 0.6574 0.067 Uiso 1 1 calc R
C26 C 0.21695(15) 0.2813(3) 0.6251(2) 0.0572(9) Uani 1 1 d .
H26 H 0.2540 0.2412 0.6257 0.069 Uiso 1 1 calc R
C16 C -0.09106(14) -0.0900(3) 0.51075(18) 0.0518(9) Uani 1 1 d .
H16 H -0.0858 -0.1634 0.4799 0.062 Uiso 1 1 calc R
C19 C 0.00032(17) -0.2801(3) 0.5409(2) 0.0673(11) Uani 1 1 d .
H19A H 0.0389 -0.3195 0.5450 0.101 Uiso 1 1 calc R
H19B H -0.0086 -0.2625 0.4870 0.101 Uiso 1 1 calc R
H19C H -0.0291 -0.3380 0.5616 0.101 Uiso 1 1 calc R
C23 C 0.23818(14) 0.0901(4) 0.7535(2) 0.0628(10) Uani 1 1 d .
H23A H 0.2308 0.0822 0.8085 0.094 Uiso 1 1 calc R
H23B H 0.2623 0.1654 0.7441 0.094 Uiso 1 1 calc R
H23C H 0.2586 0.0142 0.7354 0.094 Uiso 1 1 calc R
C27 C 0.20953(18) 0.3937(4) 0.5840(2) 0.0661(11) Uani 1 1 d .
H27 H 0.2410 0.4277 0.5555 0.079 Uiso 1 1 calc R
C21 C 0.10505(14) -0.2068(3) 0.7446(2) 0.0529(9) Uani 1 1 d .
H21A H 0.0712 -0.1788 0.7752 0.064 Uiso 1 1 calc R
H21B H 0.1188 -0.2885 0.7661 0.064 Uiso 1 1 calc R
C28 C 0.15589(18) 0.4565(3) 0.5847(2) 0.0619(10) Uani 1 1 d .
H28 H 0.1515 0.5351 0.5587 0.074 Uiso 1 1 calc R
N3 N 0.13664(19) 0.5094(4) 0.8790(3) 0.1060(14) Uani 1 1 d .
C15 C -0.13884(15) -0.0121(4) 0.4964(2) 0.0587(10) Uani 1 1 d .
H15 H -0.1649 -0.0321 0.4556 0.070 Uiso 1 1 calc R
C2 C 0.08944(18) 0.4598(3) 0.8486(2) 0.0575(9) Uani 1 1 d .
N5 N 0.22877(18) 0.3927(4) 0.9047(2) 0.1019(14) Uani 1 1 d .
C4 C 0.1848(2) 0.4412(5) 0.8926(3) 0.0774(13) Uani 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'
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
O11 Cu1 O31 85.26(9) . .
O11 Cu1 N23 168.20(10) . .
O31 Cu1 N23 90.02(9) . .
O11 Cu1 N19 89.81(9) . .
O31 Cu1 N19 161.33(10) . .
N23 Cu1 N19 97.94(10) . .
O31 Zn1 O31 128.94(11) . 2_556
O31 Zn1 N1 99.69(10) . .
O31 Zn1 N1 110.50(11) 2_556 .
O31 Zn1 N1 110.50(11) . 2_556
O31 Zn1 N1 99.69(10) 2_556 2_556
N1 Zn1 N1 106.03(18) . 2_556
C30 O31 Cu1 119.06(17) . .
C30 O31 Zn1 128.60(18) . .
Cu1 O31 Zn1 112.28(9) . .
C12 O11 Cu1 123.29(18) . .
C18 N19 C20 120.9(3) . .
C18 N19 Cu1 125.0(2) . .
C20 N19 Cu1 113.9(2) . .
C28 C29 C30 120.8(3) . .
C2 N1 Zn1 149.9(3) . .
O31 C30 C29 120.4(3) . .
O31 C30 C25 120.1(3) . .
C29 C30 C25 119.5(3) . .
N19 C18 C17 121.8(3) . .
N19 C18 C19 121.2(3) . .
C17 C18 C19 117.0(3) . .
C24 N23 C22 118.0(3) . .
C24 N23 Cu1 124.7(2) . .
C22 N23 Cu1 116.53(19) . .
C16 C17 C12 116.5(3) . .
C16 C17 C18 120.6(3) . .
C12 C17 C18 122.6(3) . .
C13 C14 C15 118.7(3) . .
C14 C13 C12 122.5(3) . .
N23 C24 C25 120.5(3) . .
N23 C24 C23 122.0(3) . .
C25 C24 C23 117.4(3) . .
C30 C25 C26 117.7(3) . .
C30 C25 C24 122.8(3) . .
C26 C25 C24 119.5(3) . .
O11 C12 C13 117.7(3) . .
O11 C12 C17 123.2(3) . .
C13 C12 C17 119.1(3) . .
N23 C22 C21 112.1(3) . .
N19 C20 C21 110.3(3) . .
C27 C26 C25 121.5(3) . .
C15 C16 C17 122.5(3) . .
C26 C27 C28 120.1(3) . .
C22 C21 C20 114.6(3) . .
C27 C28 C29 120.2(3) . .
C2 N3 C4 122.5(4) . .
C16 C15 C14 120.6(3) . .
N1 C2 N3 173.3(4) . .
N5 C4 N3 173.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.884(2) .
Cu1 O31 1.954(2) .
Cu1 N23 1.961(2) .
Cu1 N19 1.964(2) .
Zn1 O31 1.9580(19) .
Zn1 O31 1.9580(19) 2_556
Zn1 N1 2.001(3) .
Zn1 N1 2.001(3) 2_556
O31 C30 1.341(3) .
O11 C12 1.325(3) .
N19 C18 1.291(4) .
N19 C20 1.482(4) .
C29 C28 1.378(4) .
C29 C30 1.387(4) .
N1 C2 1.127(4) .
C30 C25 1.407(4) .
C18 C17 1.472(4) .
C18 C19 1.514(4) .
N23 C24 1.289(4) .
N23 C22 1.481(4) .
C17 C16 1.408(4) .
C17 C12 1.415(4) .
C14 C13 1.368(4) .
C14 C15 1.370(5) .
C13 C12 1.394(4) .
C24 C25 1.474(4) .
C24 C23 1.502(4) .
C25 C26 1.407(4) .
C22 C21 1.505(4) .
C20 C21 1.505(5) .
C26 C27 1.365(5) .
C16 C15 1.362(5) .
C27 C28 1.368(5) .
N3 C2 1.284(5) .
N3 C4 1.310(6) .
N5 C4 1.125(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198096
