#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:47:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179596 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506042.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_4506042
loop_
_publ_author_name
'Singh, Devendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Metal(II) Complexes Derived from Conformation Flexible Cyclic Imide
 Tethered Carboxylic Acids: Syntheses, Supramolecular Structures, and
 Molecular Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2109
_journal_paper_doi               10.1021/cg300113f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C42 H46 N4 O10 Zn'
_chemical_formula_weight         832.20
_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                112.077(2)
_cell_angle_beta                 94.582(2)
_cell_angle_gamma                100.6590(10)
_cell_formula_units_Z            1
_cell_length_a                   5.47840(10)
_cell_length_b                   13.0745(4)
_cell_length_c                   15.1085(6)
_cell_measurement_reflns_used    8026
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.882
_cell_measurement_theta_min      0.840
_cell_volume                     972.18(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0304
_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)+(0.0423P)²+0.1295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3094
_reflns_number_total             3398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300113f_si_004.cif
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506042
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
Zn1 Zn 0.0000 1.0000 0.0000 0.02885(12) Uani 1 2 d S
O3 O 0.8617(3) 0.57983(13) 0.28659(11) 0.0573(4) Uani 1 1 d .
O4 O 0.2738(3) 0.66726(12) 0.48339(10) 0.0509(4) Uani 1 1 d .
O1 O 0.2516(2) 0.98349(10) 0.10366(8) 0.0304(3) Uani 1 1 d .
O2 O 0.0093(2) 0.99060(13) 0.21640(10) 0.0472(4) Uani 1 1 d .
O5 O 0.2432(2) 0.94863(11) -0.10062(9) 0.0340(3) Uani 1 1 d .
H5A H 0.1778 0.9620 -0.1483 0.051 Uiso 1 1 d R
N1 N 0.5949(3) 0.65239(13) 0.39257(11) 0.0364(4) Uani 1 1 d .
N2 N -0.1739(3) 0.81353(13) -0.04170(10) 0.0335(3) Uani 1 1 d .
C9 C 0.5638(5) 0.34891(18) 0.28225(16) 0.0528(6) Uani 1 1 d .
H9 H 0.6893 0.3322 0.2448 0.063 Uiso 1 1 calc R
C10 C 0.3914(5) 0.2646(2) 0.29211(17) 0.0621(7) Uani 1 1 d .
H10 H 0.4001 0.1895 0.2604 0.075 Uiso 1 1 calc R
C11 C 0.2055(5) 0.2890(2) 0.34804(17) 0.0598(7) Uani 1 1 d .
H11 H 0.0906 0.2299 0.3527 0.072 Uiso 1 1 calc R
C12 C 0.1866(4) 0.40013(19) 0.39753(16) 0.0505(5) Uani 1 1 d .
H12 H 0.0630 0.4169 0.4359 0.061 Uiso 1 1 calc R
C13 C 0.3593(4) 0.48451(16) 0.38722(13) 0.0391(4) Uani 1 1 d .
C8 C 0.5433(4) 0.45952(17) 0.33015(13) 0.0398(5) Uani 1 1 d .
C7 C 0.6926(4) 0.56618(17) 0.33086(14) 0.0395(4) Uani 1 1 d .
C14 C 0.3919(4) 0.61022(17) 0.42920(13) 0.0377(4) Uani 1 1 d .
C6 C 0.6874(4) 0.77235(16) 0.41266(14) 0.0390(4) Uani 1 1 d .
H6A H 0.8474 0.7824 0.3901 0.047 Uiso 1 1 calc R
H6B H 0.7169 0.8156 0.4821 0.047 Uiso 1 1 calc R
C5 C 0.5065(3) 0.81991(15) 0.36496(12) 0.0316(4) Uani 1 1 d .
H5 H 0.3567 0.8216 0.3963 0.038 Uiso 1 1 calc R
C4 C 0.4228(4) 0.74748(16) 0.25678(13) 0.0376(4) Uani 1 1 d .
H4B H 0.5696 0.7413 0.2249 0.045 Uiso 1 1 calc R
H4A H 0.3350 0.6717 0.2475 0.045 Uiso 1 1 calc R
C3 C 0.2494(3) 0.79976(15) 0.21128(13) 0.0361(4) Uani 1 1 d .
H3A H 0.0963 0.8000 0.2394 0.043 Uiso 1 1 calc R
H3B H 0.2033 0.7538 0.1423 0.043 Uiso 1 1 calc R
C2 C 0.3762(3) 0.92101(15) 0.22729(12) 0.0312(4) Uani 1 1 d .
H2 H 0.5267 0.9190 0.1963 0.037 Uiso 1 1 calc R
C16 C 0.4581(4) 0.99354(15) 0.33572(13) 0.0378(4) Uani 1 1 d .
H16A H 0.5454 1.0695 0.3453 0.045 Uiso 1 1 calc R
H16B H 0.3107 0.9992 0.3672 0.045 Uiso 1 1 calc R
C15 C 0.6316(3) 0.94123(15) 0.38127(13) 0.0353(4) Uani 1 1 d .
H15A H 0.7851 0.9415 0.3534 0.042 Uiso 1 1 calc R
H15B H 0.6768 0.9870 0.4503 0.042 Uiso 1 1 calc R
C1 C 0.1986(3) 0.96914(15) 0.18000(12) 0.0309(4) Uani 1 1 d .
C19 C -0.3410(4) 0.58541(18) -0.07800(16) 0.0538(6) Uani 1 1 d .
H19 H -0.3961 0.5092 -0.0894 0.065 Uiso 1 1 calc R
C18 C -0.1309(4) 0.62200(18) -0.11080(17) 0.0533(6) Uani 1 1 d .
H18 H -0.0415 0.5708 -0.1460 0.064 Uiso 1 1 calc R
C17 C -0.0534(4) 0.73583(17) -0.09100(15) 0.0449(5) Uani 1 1 d .
H17 H 0.0908 0.7599 -0.1132 0.054 Uiso 1 1 calc R
C21 C -0.3804(4) 0.77601(17) -0.01137(14) 0.0439(5) Uani 1 1 d .
H21 H -0.4690 0.8283 0.0225 0.053 Uiso 1 1 calc R
C20 C -0.4688(4) 0.66404(19) -0.02769(17) 0.0565(6) Uani 1 1 d .
H20 H -0.6135 0.6417 -0.0050 0.068 Uiso 1 1 calc R
H5B H 0.394(4) 0.9668(19) -0.0961(15) 0.051(7) Uiso 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'
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
O1 Zn1 O1 180.00(6) 2_575 .
O1 Zn1 O5 91.26(5) 2_575 .
O1 Zn1 O5 88.74(5) . .
O1 Zn1 O5 88.74(5) 2_575 2_575
O1 Zn1 O5 91.26(5) . 2_575
O5 Zn1 O5 180.0 . 2_575
O1 Zn1 N2 85.40(5) 2_575 2_575
O1 Zn1 N2 94.60(5) . 2_575
O5 Zn1 N2 92.49(5) . 2_575
O5 Zn1 N2 87.51(5) 2_575 2_575
O1 Zn1 N2 94.60(5) 2_575 .
O1 Zn1 N2 85.40(5) . .
O5 Zn1 N2 87.51(5) . .
O5 Zn1 N2 92.49(5) 2_575 .
N2 Zn1 N2 180.00(8) 2_575 .
C1 O1 Zn1 126.30(11) . .
Zn1 O5 H5A 101.5 . .
Zn1 O5 H5B 131.7(16) . .
H5A O5 H5B 107.1 . .
C7 N1 C14 112.14(16) . .
C7 N1 C6 123.64(16) . .
C14 N1 C6 124.17(16) . .
C21 N2 C17 116.60(17) . .
C21 N2 Zn1 123.55(12) . .
C17 N2 Zn1 119.49(13) . .
C10 C9 C8 117.4(2) . .
C10 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
C9 C10 C11 121.5(2) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C12 121.3(2) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 117.1(2) . .
C13 C12 H12 121.5 . .
C11 C12 H12 121.5 . .
C12 C13 C8 121.41(19) . .
C12 C13 C14 130.89(19) . .
C8 C13 C14 107.70(17) . .
C9 C8 C13 121.3(2) . .
C9 C8 C7 129.9(2) . .
C13 C8 C7 108.79(17) . .
O3 C7 N1 125.16(19) . .
O3 C7 C8 129.08(19) . .
N1 C7 C8 105.74(16) . .
O4 C14 N1 125.04(18) . .
O4 C14 C13 129.37(19) . .
N1 C14 C13 105.59(16) . .
N1 C6 C5 113.51(15) . .
N1 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
N1 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C15 C5 C4 110.19(14) . .
C15 C5 C6 109.36(14) . .
C4 C5 C6 112.46(15) . .
C15 C5 H5 108.2 . .
C4 C5 H5 108.2 . .
C6 C5 H5 108.2 . .
C3 C4 C5 110.83(14) . .
C3 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
C3 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
H4B C4 H4A 108.1 . .
C4 C3 C2 111.43(14) . .
C4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C1 C2 C3 109.65(14) . .
C1 C2 C16 112.02(14) . .
C3 C2 C16 109.91(14) . .
C1 C2 H2 108.4 . .
C3 C2 H2 108.4 . .
C16 C2 H2 108.4 . .
C15 C16 C2 110.58(14) . .
C15 C16 H16A 109.5 . .
C2 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C2 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C5 C15 C16 111.65(14) . .
C5 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
C5 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
O2 C1 O1 123.88(16) . .
O2 C1 C2 118.29(15) . .
O1 C1 C2 117.83(15) . .
C18 C19 C20 118.3(2) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
C19 C18 C17 119.0(2) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
N2 C17 C18 123.57(19) . .
N2 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
N2 C21 C20 123.29(19) . .
N2 C21 H21 118.4 . .
C20 C21 H21 118.4 . .
C21 C20 C19 119.2(2) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.1019(11) 2_575
Zn1 O1 2.1019(11) .
Zn1 O5 2.1036(12) .
Zn1 O5 2.1036(12) 2_575
Zn1 N2 2.2669(15) 2_575
Zn1 N2 2.2669(15) .
O3 C7 1.210(2) .
O4 C14 1.204(2) .
O1 C1 1.283(2) .
O2 C1 1.241(2) .
O5 H5A 0.8683 .
O5 H5B 0.81(2) .
N1 C7 1.393(2) .
N1 C14 1.396(2) .
N1 C6 1.460(2) .
N2 C21 1.333(2) .
N2 C17 1.334(2) .
C9 C10 1.375(3) .
C9 C8 1.384(3) .
C9 H9 0.9300 .
C10 C11 1.381(4) .
C10 H10 0.9300 .
C11 C12 1.390(3) .
C11 H11 0.9300 .
C12 C13 1.379(3) .
C12 H12 0.9300 .
C13 C8 1.384(3) .
C13 C14 1.492(3) .
C8 C7 1.476(3) .
C6 C5 1.529(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C5 C15 1.524(3) .
C5 C4 1.528(3) .
C5 H5 0.9800 .
C4 C3 1.527(2) .
C4 H4B 0.9700 .
C4 H4A 0.9700 .
C3 C2 1.527(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C2 C1 1.519(2) .
C2 C16 1.530(2) .
C2 H2 0.9800 .
C16 C15 1.528(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C19 C18 1.366(3) .
C19 C20 1.374(3) .
C19 H19 0.9300 .
C18 C17 1.377(3) .
C18 H18 0.9300 .
C17 H17 0.9300 .
C21 C20 1.373(3) .
C21 H21 0.9300 .
C20 H20 0.9300 .
