#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:12:21 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517781.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_4517781
loop_
_publ_author_name
'Arunachalam, Rajendran'
'Chinnaraja, Eswaran'
'Subramanian, Saravanan'
'Suresh, Eringathodi'
'Subramanian, Palani S.'
_publ_section_title
;
 Catalytic Conversion of Carbon Dioxide Using Binuclear Double-Stranded
 Helicates: Cyclic Carbonate from Epoxides and Diol
;
_journal_issue                   25
_journal_name_full               'ACS Omega'
_journal_page_first              14890
_journal_page_last               14899
_journal_paper_doi               10.1021/acsomega.9b04241
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C32 H32 N16 O16 Zn2'
_chemical_formula_weight         1027.48
_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                 102.324(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.747(4)
_cell_length_b                   16.263(4)
_cell_length_c                   16.884(4)
_cell_measurement_reflns_used    2921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.47
_cell_volume                     4492.5(19)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9252
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.8108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0789
_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)+(0.0787P)²+65.9756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                3108
_reflns_number_total             3835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao9b04241_si_004.cif
_cod_data_source_block           191arm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'MONOCLINIC' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517780--4517782.cif.

 Adding full bibliography for 4517780--4517782.cif.
;
_cod_original_cell_volume        4492.5(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4517781
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.14278(5) 0.49241(5) 0.39842(4) 0.0278(3) Uani 1 1 d . . .
O1 O 0.0803(3) 0.4018(3) 0.3129(3) 0.0319(11) Uani 1 1 d . . .
O2 O 0.0539(3) 0.5880(3) 0.3361(3) 0.0375(12) Uani 1 1 d . . .
O3 O 0.0948(9) 0.8035(7) 0.5611(7) 0.151(5) Uani 1 1 d . . .
O4 O 0.0401(4) 0.7241(5) 0.4709(4) 0.072(2) Uani 1 1 d . . .
O5 O 0.1289(6) 0.8079(8) 0.4533(8) 0.164(6) Uani 1 1 d . . .
O6 O 0.1803(5) 0.2299(5) 0.3774(4) 0.074(2) Uani 1 1 d . . .
O8 O 0.2354(5) 0.2351(4) 0.2742(4) 0.076(2) Uani 1 1 d . . .
O7 O 0.2771(6) 0.1487(6) 0.3662(5) 0.113(4) Uani 1 1 d . . .
N1 N 0.1600(4) 0.5489(4) 0.5154(3) 0.0346(14) Uani 1 1 d . . .
N2 N 0.0763(3) 0.4182(3) 0.4619(3) 0.0259(12) Uani 1 1 d . . .
N3 N 0.0357(3) 0.3533(4) 0.4204(3) 0.0309(13) Uani 1 1 d . . .
H3C H 0.0092 0.3177 0.4423 0.037 Uiso 1 1 calc R . .
N4 N 0.2623(4) 0.4386(4) 0.4157(4) 0.0398(15) Uani 1 1 d . . .
N5 N 0.2064(4) 0.5711(4) 0.3373(4) 0.0399(15) Uani 1 1 d . . .
N6 N 0.1676(4) 0.6364(4) 0.2994(4) 0.0434(16) Uani 1 1 d . . .
H6C H 0.1918 0.6729 0.2762 0.052 Uiso 1 1 calc R . .
N7 N 0.0882(5) 0.7802(6) 0.4949(6) 0.065(2) Uani 1 1 d . . .
N8 N 0.2309(4) 0.2057(5) 0.3389(4) 0.0493(18) Uani 1 1 d . . .
C1 C 0.2033(4) 0.6136(5) 0.5411(4) 0.0350(16) Uani 1 1 d . . .
H1 H 0.2275 0.6421 0.5046 0.042 Uiso 1 1 calc R . .
C2 C 0.2151(5) 0.6424(5) 0.6201(4) 0.0443(19) Uani 1 1 d . . .
H2 H 0.2464 0.6891 0.6360 0.053 Uiso 1 1 calc R . .
C3 C 0.1797(5) 0.6006(5) 0.6744(4) 0.0407(18) Uani 1 1 d . . .
H3 H 0.1874 0.6180 0.7280 0.049 Uiso 1 1 calc R . .
C4 C 0.1318(4) 0.5315(5) 0.6476(4) 0.0368(17) Uani 1 1 d . . .
H4A H 0.1050 0.5035 0.6824 0.044 Uiso 1 1 calc R . .
C5 C 0.1249(4) 0.5057(4) 0.5682(4) 0.0302(15) Uani 1 1 d . . .
C6 C 0.0767(4) 0.4329(4) 0.5354(4) 0.0274(15) Uani 1 1 d . . .
H6A H 0.0490 0.4005 0.5661 0.033 Uiso 1 1 calc R . .
C7 C 0.0413(4) 0.3503(4) 0.3410(4) 0.0315(15) Uani 1 1 d . . .
C8 C -0.0034(5) 0.2789(4) 0.2936(4) 0.0369(17) Uani 1 1 d . . .
H8A H 0.0187 0.2277 0.3187 0.044 Uiso 1 1 calc R . .
H8B H -0.0607 0.2814 0.2961 0.044 Uiso 1 1 calc R . .
C9 C 0.2891(6) 0.3677(6) 0.4552(6) 0.061(3) Uani 1 1 d . . .
H9 H 0.2535 0.3363 0.4782 0.073 Uiso 1 1 calc R . .
C10 C 0.3677(8) 0.3425(8) 0.4614(9) 0.105(5) Uani 1 1 d . . .
H10 H 0.3863 0.2954 0.4908 0.126 Uiso 1 1 calc R . .
C11 C 0.4201(8) 0.3863(11) 0.4243(12) 0.145(8) Uani 1 1 d . . .
H11 H 0.4732 0.3679 0.4272 0.174 Uiso 1 1 calc R . .
C12 C 0.3935(7) 0.4563(10) 0.3836(9) 0.115(6) Uani 1 1 d . . .
H12 H 0.4274 0.4854 0.3566 0.138 Uiso 1 1 calc R . .
C13 C 0.3150(6) 0.4838(6) 0.3829(7) 0.063(3) Uani 1 1 d . . .
C14 C 0.2832(5) 0.5591(6) 0.3415(6) 0.055(2) Uani 1 1 d . . .
H14 H 0.3157 0.5955 0.3198 0.066 Uiso 1 1 calc R . .
C15 C 0.0870(5) 0.6405(5) 0.3006(4) 0.0411(18) Uani 1 1 d . . .
C16 C 0.0443(5) 0.7121(5) 0.2552(5) 0.050(2) Uani 1 1 d . . .
H16A H 0.0655 0.7621 0.2835 0.060 Uiso 1 1 calc R . .
H16B H 0.0576 0.7138 0.2021 0.060 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'
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
_geom_angle_publ_flag
N5 Zn1 N2 177.3(2) . . ?
N5 Zn1 N1 102.2(2) . . ?
N2 Zn1 N1 75.9(2) . . ?
N5 Zn1 N4 75.9(3) . . ?
N2 Zn1 N4 106.2(2) . . ?
N1 Zn1 N4 96.4(2) . . ?
N5 Zn1 O1 108.3(2) . . ?
N2 Zn1 O1 73.42(19) . . ?
N1 Zn1 O1 148.9(2) . . ?
N4 Zn1 O1 96.7(2) . . ?
N5 Zn1 O2 72.6(2) . . ?
N2 Zn1 O2 105.5(2) . . ?
N1 Zn1 O2 94.6(2) . . ?
N4 Zn1 O2 148.1(2) . . ?
O1 Zn1 O2 88.91(18) . . ?
C7 O1 Zn1 115.4(4) . . ?
C15 O2 Zn1 112.5(5) . . ?
C1 N1 C5 119.2(6) . . ?
C1 N1 Zn1 127.7(5) . . ?
C5 N1 Zn1 113.0(5) . . ?
C6 N2 N3 123.4(6) . . ?
C6 N2 Zn1 120.2(5) . . ?
N3 N2 Zn1 116.4(4) . . ?
N2 N3 C7 113.7(6) . . ?
N2 N3 H3C 123.1 . . ?
C7 N3 H3C 123.1 . . ?
C13 N4 C9 119.1(7) . . ?
C13 N4 Zn1 113.2(5) . . ?
C9 N4 Zn1 127.7(6) . . ?
C14 N5 N6 121.6(7) . . ?
C14 N5 Zn1 119.5(6) . . ?
N6 N5 Zn1 118.7(5) . . ?
N5 N6 C15 114.6(6) . . ?
N5 N6 H6C 122.7 . . ?
C15 N6 H6C 122.7 . . ?
O3 N7 O5 120.3(13) . . ?
O3 N7 O4 118.7(11) . . ?
O5 N7 O4 121.0(12) . . ?
O8 N8 O7 118.7(7) . . ?
O8 N8 O6 122.1(7) . . ?
O7 N8 O6 119.2(8) . . ?
N1 C1 C2 123.3(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 121.2(7) . . ?
N1 C5 C6 116.5(6) . . ?
C4 C5 C6 122.3(6) . . ?
N2 C6 C5 114.3(6) . . ?
N2 C6 H6A 122.9 . . ?
C5 C6 H6A 122.9 . . ?
O1 C7 N3 120.8(6) . . ?
O1 C7 C8 124.5(6) . . ?
N3 C7 C8 114.7(6) . . ?
C8 C8 C7 112.7(6) 2 . ?
C8 C8 H8A 109.0 2 . ?
C7 C8 H8A 109.0 . . ?
C8 C8 H8B 109.0 2 . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 C10 120.3(9) . . ?
N4 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.6(10) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.4(11) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 118.9(11) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
N4 C13 C12 121.4(9) . . ?
N4 C13 C14 116.8(8) . . ?
C12 C13 C14 121.7(9) . . ?
N5 C14 C13 114.4(8) . . ?
N5 C14 H14 122.8 . . ?
C13 C14 H14 122.8 . . ?
O2 C15 N6 121.5(7) . . ?
O2 C15 C16 124.8(8) . . ?
N6 C15 C16 113.7(7) . . ?
C16 C16 C15 115.3(6) 2 . ?
C16 C16 H16A 108.4 2 . ?
C15 C16 H16A 108.4 . . ?
C16 C16 H16B 108.4 2 . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.075(6) . ?
Zn1 N2 2.088(5) . ?
Zn1 N1 2.142(6) . ?
Zn1 N4 2.147(6) . ?
Zn1 O1 2.170(5) . ?
Zn1 O2 2.252(5) . ?
O1 C7 1.220(8) . ?
O2 C15 1.241(9) . ?
O3 N7 1.162(12) . ?
O4 N7 1.227(11) . ?
O5 N7 1.168(12) . ?
O6 N8 1.238(9) . ?
O8 N8 1.208(9) . ?
O7 N8 1.233(10) . ?
N1 C1 1.298(9) . ?
N1 C5 1.363(9) . ?
N2 C6 1.261(8) . ?
N2 N3 1.364(8) . ?
N3 C7 1.364(9) . ?
N3 H3C 0.8600 . ?
N4 C13 1.354(11) . ?
N4 C9 1.359(11) . ?
N5 C14 1.289(10) . ?
N5 N6 1.335(9) . ?
N6 C15 1.355(10) . ?
N6 H6C 0.8600 . ?
C1 C2 1.388(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.473(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.514(10) . ?
C8 C8 1.501(14) 2 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.363(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.355(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.454(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.490(11) . ?
C16 C16 1.456(17) 2 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.005 0.250 149.8 50.2
2 0.000 -0.005 0.750 149.7 48.9
3 0.500 0.495 0.750 149.7 48.9
4 0.500 0.505 0.250 149.8 50.2
