#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:56:49 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/87/7238795.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_7238795
loop_
_publ_author_name
'Phukan, Nithi'
'Baruah, Jubaraj B.'
_publ_section_title
;
 A supramolecular assembly and complexes of zinc 2-hydoxy-3-naphthoate
;
_journal_issue                   4
_journal_name_full               'RSC Adv.'
_journal_page_first              1151
_journal_paper_doi               10.1039/C2RA22811D
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C64 H44 N4 O12 Zn2'
_chemical_formula_weight         1191.77
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 126.001(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.293(4)
_cell_length_b                   9.2860(9)
_cell_length_c                   23.902(3)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.35
_cell_volume                     5439.5(14)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25866
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.20500
_exptl_absorpt_correction_T_min  0.62010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0699
_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)+(0.0300P)²+120.0997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                3685
_reflns_number_total             4834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22811d_2.txt
_cod_data_source_block           zna1bpy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5439.5(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7238795
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
O5 O 0.9333(3) 0.6965(7) 0.1917(3) 0.0574(16) Uani 1 1 d .
Zn1 Zn 1.02701(4) 0.66169(10) 0.35421(5) 0.0405(3) Uani 1 1 d .
C11 C 1.1768(4) 0.8531(10) 0.5697(5) 0.053(2) Uani 1 1 d .
H11 H 1.1842 0.7797 0.5498 0.064 Uiso 1 1 calc R
C2 C 1.1236(4) 0.9022(9) 0.5359(4) 0.047(2) Uani 1 1 d .
C3 C 1.1137(4) 1.0124(11) 0.5667(5) 0.056(2) Uani 1 1 d .
C10 C 1.2197(4) 0.9116(11) 0.6330(5) 0.056(2) Uani 1 1 d .
C4 C 1.1536(4) 1.0688(12) 0.6272(5) 0.064(3) Uani 1 1 d .
H4 H 1.1454 1.1413 0.6466 0.077 Uiso 1 1 calc R
C5 C 1.2084(4) 1.0208(11) 0.6627(5) 0.059(2) Uani 1 1 d .
C9 C 1.2737(5) 0.8645(14) 0.6675(6) 0.084(4) Uani 1 1 d .
H9 H 1.2820 0.7919 0.6482 0.101 Uiso 1 1 calc R
C6 C 1.2514(5) 1.0759(16) 0.7272(6) 0.088(4) Uani 1 1 d .
H6 H 1.2436 1.1449 0.7484 0.105 Uiso 1 1 calc R
C8 C 1.3148(5) 0.9250(19) 0.7300(7) 0.116(5) Uani 1 1 d .
H8 H 1.3506 0.8935 0.7528 0.139 Uiso 1 1 calc R
C7 C 1.3019(6) 1.0345(19) 0.7586(7) 0.110(5) Uani 1 1 d .
H7 H 1.3294 1.0776 0.8000 0.132 Uiso 1 1 calc R
O3 O 1.0617(3) 1.0631(10) 0.5355(4) 0.093(3) Uani 1 1 d .
H3 H 1.0402 1.0125 0.5020 0.140 Uiso 1 1 calc R
C1 C 1.0793(4) 0.8404(10) 0.4682(5) 0.048(2) Uani 1 1 d .
O1 O 1.0898(3) 0.7353(7) 0.4445(3) 0.0563(16) Uani 1 1 d .
O2 O 1.0322(3) 0.8919(7) 0.4371(3) 0.0609(17) Uani 1 1 d .
C12 C 0.9308(3) 0.7887(9) 0.2283(5) 0.0436(19) Uani 1 1 d .
C13 C 0.8826(3) 0.8881(9) 0.1952(5) 0.045(2) Uani 1 1 d .
C14 C 0.8754(4) 0.9811(10) 0.2363(5) 0.055(2) Uani 1 1 d .
C22 C 0.8450(4) 0.8846(11) 0.1261(5) 0.058(2) Uani 1 1 d .
H22 H 0.8509 0.8260 0.0996 0.070 Uiso 1 1 calc R
C15 C 0.8280(5) 1.0613(12) 0.2043(7) 0.074(3) Uani 1 1 d .
H15 H 0.8222 1.1198 0.2309 0.089 Uiso 1 1 calc R
C21 C 0.7962(4) 0.9688(14) 0.0925(6) 0.078(3) Uani 1 1 d .
C16 C 0.7888(5) 1.0563(14) 0.1328(6) 0.080(3) Uani 1 1 d .
O4 O 0.9674(2) 0.8020(6) 0.2925(3) 0.0529(16) Uani 1 1 d .
O6 O 0.9121(3) 0.9920(8) 0.3050(4) 0.073(2) Uani 1 1 d .
H6A H 0.9384 0.9402 0.3176 0.109 Uiso 1 1 calc R
N2 N 0.9786(3) 0.5680(8) 0.3854(4) 0.0460(17) Uani 1 1 d .
N1 N 1.0362(3) 0.4396(7) 0.3479(4) 0.0460(17) Uani 1 1 d .
C27 C 1.0140(4) 0.3521(9) 0.3675(4) 0.054(2) Uani 1 1 d .
C28 C 0.9787(4) 0.4212(10) 0.3867(4) 0.050(2) Uani 1 1 d .
C32 C 0.9538(4) 0.6390(11) 0.4042(5) 0.059(2) Uani 1 1 d .
H32 H 0.9539 0.7391 0.4027 0.071 Uiso 1 1 calc R
C29 C 0.9529(5) 0.3477(12) 0.4060(5) 0.074(3) Uani 1 1 d .
H29 H 0.9528 0.2476 0.4054 0.088 Uiso 1 1 calc R
C23 C 1.0668(4) 0.3847(10) 0.3310(5) 0.058(2) Uani 1 1 d .
H23 H 1.0838 0.4468 0.3187 0.069 Uiso 1 1 calc R
C26 C 1.0198(6) 0.2051(11) 0.3693(6) 0.081(4) Uani 1 1 d .
H26 H 1.0030 0.1457 0.3830 0.098 Uiso 1 1 calc R
C24 C 1.0748(5) 0.2361(12) 0.3308(7) 0.084(4) Uani 1 1 d .
H24 H 1.0959 0.1995 0.3175 0.100 Uiso 1 1 calc R
C31 C 0.9261(4) 0.5698(13) 0.4271(5) 0.066(3) Uani 1 1 d .
H31 H 0.9084 0.6223 0.4417 0.079 Uiso 1 1 calc R
C30 C 0.9258(5) 0.4233(14) 0.4274(6) 0.076(3) Uani 1 1 d .
H30 H 0.9074 0.3739 0.4418 0.091 Uiso 1 1 calc R
C25 C 1.0510(6) 0.1488(12) 0.3503(7) 0.096(4) Uani 1 1 d .
H25 H 1.0557 0.0496 0.3510 0.115 Uiso 1 1 calc R
C18 C 0.7026(7) 1.129(3) 0.0273(11) 0.174(10) Uani 1 1 d .
H18 H 0.6709 1.1843 0.0051 0.209 Uiso 1 1 calc R
C20 C 0.7563(5) 0.967(2) 0.0199(6) 0.115(6) Uani 1 1 d .
H20 H 0.7631 0.9110 -0.0066 0.138 Uiso 1 1 calc R
C19 C 0.7110(7) 1.038(3) -0.0117(9) 0.172(10) Uani 1 1 d .
H19 H 0.6849 1.0290 -0.0591 0.206 Uiso 1 1 calc R
C17 C 0.7402(6) 1.1402(19) 0.0988(9) 0.128(6) Uani 1 1 d .
H17 H 0.7336 1.2013 0.1240 0.153 Uiso 1 1 calc R
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'
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'
H H 0.0000 0.0000 '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
C12 O5 Zn1 139.7(6) . 2_755
O1 Zn1 O4 116.8(3) . .
O1 Zn1 O5 92.2(3) . 2_755
O4 Zn1 O5 93.6(3) . 2_755
O1 Zn1 N1 109.6(3) . .
O4 Zn1 N1 133.4(3) . .
O5 Zn1 N1 88.4(3) 2_755 .
O1 Zn1 N2 100.0(3) . .
O4 Zn1 N2 90.8(3) . .
O5 Zn1 N2 163.5(3) 2_755 .
N1 Zn1 N2 77.1(3) . .
C2 C11 C10 121.5(9) . .
C11 C2 C3 118.1(8) . .
C11 C2 C1 120.2(8) . .
C3 C2 C1 121.6(8) . .
C4 C3 O3 118.3(9) . .
C4 C3 C2 121.6(9) . .
O3 C3 C2 120.1(8) . .
C5 C10 C9 118.7(9) . .
C5 C10 C11 118.9(9) . .
C9 C10 C11 122.3(10) . .
C3 C4 C5 121.5(9) . .
C10 C5 C6 118.4(10) . .
C10 C5 C4 118.4(9) . .
C6 C5 C4 123.2(10) . .
C8 C9 C10 120.5(12) . .
C7 C6 C5 122.8(13) . .
C9 C8 C7 119.2(12) . .
C6 C7 C8 120.1(12) . .
O2 C1 O1 122.0(8) . .
O2 C1 C2 118.9(8) . .
O1 C1 C2 119.1(8) . .
C1 O1 Zn1 115.1(6) . .
O5 C12 O4 123.0(8) . .
O5 C12 C13 119.3(8) . .
O4 C12 C13 117.7(8) . .
C22 C13 C14 120.1(8) . .
C22 C13 C12 119.4(8) . .
C14 C13 C12 120.5(8) . .
O6 C14 C15 118.8(9) . .
O6 C14 C13 122.7(8) . .
C15 C14 C13 118.5(9) . .
C13 C22 C21 121.7(10) . .
C14 C15 C16 121.4(10) . .
C16 C21 C20 119.5(11) . .
C16 C21 C22 118.0(11) . .
C20 C21 C22 122.5(12) . .
C21 C16 C15 120.3(10) . .
C21 C16 C17 117.6(13) . .
C15 C16 C17 122.0(13) . .
C12 O4 Zn1 126.7(5) . .
C32 N2 C28 120.4(8) . .
C32 N2 Zn1 125.0(7) . .
C28 N2 Zn1 114.5(6) . .
C27 N1 C23 118.3(8) . .
C27 N1 Zn1 117.9(6) . .
C23 N1 Zn1 123.5(6) . .
N1 C27 C26 123.2(11) . .
N1 C27 C28 116.4(8) . .
C26 C27 C28 120.3(10) . .
C29 C28 N2 122.5(10) . .
C29 C28 C27 123.6(10) . .
N2 C28 C27 113.8(8) . .
N2 C32 C31 121.2(10) . .
C28 C29 C30 118.1(10) . .
N1 C23 C24 122.7(10) . .
C25 C26 C27 117.9(11) . .
C25 C24 C23 117.7(12) . .
C30 C31 C32 117.8(11) . .
C31 C30 C29 119.9(11) . .
C24 C25 C26 120.1(11) . .
C19 C18 C17 121.9(15) . .
C19 C20 C21 123.8(16) . .
C20 C19 C18 118.1(17) . .
C18 C17 C16 119.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C12 1.257(10) .
O5 Zn1 2.076(6) 2_755
Zn1 O1 1.979(6) .
Zn1 O4 2.001(6) .
Zn1 O5 2.076(6) 2_755
Zn1 N1 2.098(7) .
Zn1 N2 2.178(7) .
C11 C2 1.389(12) .
C11 C10 1.402(13) .
C2 C3 1.392(12) .
C2 C1 1.482(12) .
C3 C4 1.332(13) .
C3 O3 1.372(11) .
C10 C5 1.392(14) .
C10 C9 1.400(14) .
C4 C5 1.419(14) .
C5 C6 1.406(14) .
C9 C8 1.382(17) .
C6 C7 1.303(18) .
C8 C7 1.40(2) .
C1 O2 1.255(10) .
C1 O1 1.258(11) .
C12 O4 1.265(10) .
C12 C13 1.502(11) .
C13 C22 1.347(13) .
C13 C14 1.418(12) .
C14 O6 1.340(11) .
C14 C15 1.381(14) .
C22 C21 1.430(13) .
C15 C16 1.396(16) .
C21 C16 1.374(16) .
C21 C20 1.417(16) .
C16 C17 1.426(16) .
N2 C32 1.265(12) .
N2 C28 1.363(11) .
N1 C27 1.304(11) .
N1 C23 1.311(11) .
C27 C26 1.373(13) .
C27 C28 1.532(14) .
C28 C29 1.308(14) .
C32 C31 1.400(14) .
C29 C30 1.386(17) .
C23 C24 1.401(14) .
C26 C25 1.372(17) .
C24 C25 1.337(17) .
C31 C30 1.361(16) .
C18 C19 1.39(3) .
C18 C17 1.39(2) .
C20 C19 1.30(2) .
