#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511800.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_4511800
loop_
_publ_author_name
'Park, Minwoo'
'Kim, Hyeun'
'Lee, Haeri'
'Noh, Tae Hwan'
'Jung, Ok-Sang'
_publ_section_title
;
 Host--Guest Chemistry of 1D Suprachannels and Dihalomethane Molecules:
 Metallacyclodimeric Ensembles Consisting of
 Zinc(II)-2,7-bis(nicotinoyloxy)naphthalene Complexes
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4461
_journal_paper_doi               10.1021/cg5009889
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C45 H29 Br4 Cl3 N4 O8 Zn2'
_chemical_formula_weight         1310.45
_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                84.6040(10)
_cell_angle_beta                 89.6850(10)
_cell_angle_gamma                84.0550(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3082(2)
_cell_length_b                   9.5031(2)
_cell_length_c                   15.9217(3)
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.41
_cell_volume                     1244.76(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19424
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  0.3626
_exptl_absorpt_correction_T_min  0.3169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         3.160
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0539
_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)+(0.0971P)²+6.7969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                4253
_reflns_number_total             5128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5009889_si_002.cif
_cod_data_source_block           002_Br
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4511799--4511802.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511800
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 1.11932(8) -0.74817(7) 1.36588(4) 0.0271(2) Uani 1 1 d .
Br1 Br 1.21792(8) -0.56829(6) 1.27554(4) 0.0349(2) Uani 1 1 d .
Br2 Br 1.22083(8) -0.83197(7) 1.50097(4) 0.0376(2) Uani 1 1 d .
O2 O 0.8307(6) -1.0681(5) 1.0655(3) 0.0447(12) Uani 1 1 d .
O1 O 0.8446(14) -0.8396(8) 1.0769(6) 0.128(4) Uani 1 1 d .
O3 O 0.5630(6) -0.6792(5) 0.6265(3) 0.0368(10) Uani 1 1 d .
O4 O 0.3513(5) -0.6955(5) 0.7149(3) 0.0369(11) Uani 1 1 d .
N1 N 1.0905(6) -0.9216(5) 1.3010(3) 0.0292(11) Uani 1 1 d .
N2 N 0.1220(6) -0.3168(6) 0.6161(3) 0.0310(11) Uani 1 1 d .
C1 C 1.1390(8) -1.0562(7) 1.3286(4) 0.0312(13) Uani 1 1 d .
H1A H 1.2001 -1.0747 1.3794 0.037 Uiso 1 1 calc R
C2 C 1.1040(8) -1.1698(7) 1.2862(4) 0.0371(15) Uani 1 1 d .
H2A H 1.1396 -1.2646 1.3075 0.045 Uiso 1 1 calc R
C3 C 1.0156(8) -1.1425(7) 1.2116(4) 0.0346(14) Uani 1 1 d .
H3A H 0.9890 -1.2186 1.1814 0.042 Uiso 1 1 calc R
C4 C 0.9674(7) -1.0052(7) 1.1822(4) 0.0311(13) Uani 1 1 d .
C5 C 1.0085(8) -0.8968(7) 1.2283(4) 0.0319(13) Uani 1 1 d .
H5A H 0.9769 -0.8011 1.2072 0.038 Uiso 1 1 calc R
C6 C 0.8744(9) -0.9584(8) 1.1029(4) 0.0421(17) Uani 1 1 d .
C7 C 0.7418(8) -1.0550(7) 0.9900(4) 0.0334(14) Uani 1 1 d .
C8 C 0.6753(9) -0.9318(7) 0.9481(4) 0.0385(15) Uani 1 1 d .
H8A H 0.6878 -0.8430 0.9687 0.046 Uiso 1 1 calc R
C9 C 0.5869(8) -0.9383(7) 0.8728(4) 0.0303(13) Uani 1 1 d .
C10 C 0.5139(9) -0.8126(8) 0.8277(5) 0.0392(15) Uani 1 1 d .
H10A H 0.5242 -0.7225 0.8473 0.047 Uiso 1 1 calc R
C11 C 0.4288(7) -0.8218(7) 0.7559(4) 0.0317(13) Uani 1 1 d .
C12 C 0.4144(9) -0.9500(8) 0.7234(5) 0.0455(15) Uani 1 1 d .
H12A H 0.3582 -0.9525 0.6718 0.055 Uiso 1 1 calc R
C13 C 0.4823(9) -1.0737(8) 0.7666(4) 0.0399(16) Uani 1 1 d .
H13A H 0.4705 -1.1624 0.7456 0.048 Uiso 1 1 calc R
C14 C 0.5701(8) -1.0697(7) 0.8424(4) 0.0317(13) Uani 1 1 d .
C15 C 0.6399(10) -1.1948(7) 0.8895(4) 0.0432(17) Uani 1 1 d .
H15A H 0.6285 -1.2848 0.8702 0.052 Uiso 1 1 calc R
C16 C 0.7232(10) -1.1877(8) 0.9621(4) 0.0435(18) Uani 1 1 d .
H16A H 0.7684 -1.2722 0.9936 0.052 Uiso 1 1 calc R
C17 C 0.4361(7) -0.6294(7) 0.6527(4) 0.0296(13) Uani 1 1 d .
C18 C 0.1933(7) -0.4466(6) 0.6411(4) 0.0297(13) Uani 1 1 d .
H18A H 0.1319 -0.5132 0.6715 0.036 Uiso 1 1 calc R
C19 C 0.3548(7) -0.4867(6) 0.6237(4) 0.0286(13) Uani 1 1 d .
C20 C 0.4435(8) -0.3887(7) 0.5797(4) 0.0344(14) Uani 1 1 d .
H20A H 0.5539 -0.4137 0.5667 0.041 Uiso 1 1 calc R
C21 C 0.3704(8) -0.2547(7) 0.5551(4) 0.0358(14) Uani 1 1 d .
H21A H 0.4298 -0.1856 0.5256 0.043 Uiso 1 1 calc R
C22 C 0.2092(8) -0.2224(7) 0.5741(4) 0.0339(14) Uani 1 1 d .
H22A H 0.1585 -0.1301 0.5568 0.041 Uiso 1 1 calc R
Cl1 Cl 0.8484(9) -0.5599(3) 0.9507(2) 0.0829(19) Uani 0.50 1 d PU
Cl2 Cl 0.7769(7) -0.5095(5) 1.1258(3) 0.0699(14) Uani 0.50 1 d PU
Cl3 Cl 0.5000 -0.5000 1.0000 0.227(5) Uani 1 2 d SU
C23 C 0.6777(19) -0.5666(17) 1.0375(9) 0.0455(15) Uani 0.50 1 d P
H23A H 0.6680 -0.6700 1.0525 0.055 Uiso 0.50 1 calc PR
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Zn1 N2 98.1(2) . 2_647
N1 Zn1 Br1 110.09(15) . .
N2 Zn1 Br1 105.89(15) 2_647 .
N1 Zn1 Br2 108.02(14) . .
N2 Zn1 Br2 105.13(15) 2_647 .
Br1 Zn1 Br2 125.89(4) . .
C6 O2 C7 124.0(6) . .
C17 O4 C11 116.2(5) . .
C1 N1 C5 118.1(5) . .
C1 N1 Zn1 124.9(4) . .
C5 N1 Zn1 116.8(4) . .
C18 N2 C22 119.0(6) . .
C18 N2 Zn1 124.3(4) . 2_647
C22 N2 Zn1 116.6(4) . 2_647
N1 C1 C2 122.6(6) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C1 C2 C3 118.6(6) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
C4 C3 C2 119.2(6) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 118.7(6) . .
C3 C4 C6 125.7(6) . .
C5 C4 C6 115.6(6) . .
N1 C5 C4 122.7(6) . .
N1 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
O1 C6 O2 124.5(7) . .
O1 C6 C4 123.7(7) . .
O2 C6 C4 111.8(6) . .
C8 C7 C16 122.1(6) . .
C8 C7 O2 126.2(6) . .
C16 C7 O2 111.7(6) . .
C7 C8 C9 118.7(6) . .
C7 C8 H8A 120.6 . .
C9 C8 H8A 120.6 . .
C14 C9 C10 119.1(6) . .
C14 C9 C8 120.3(6) . .
C10 C9 C8 120.6(6) . .
C11 C10 C9 119.4(7) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C10 C11 C12 122.4(6) . .
C10 C11 O4 117.9(6) . .
C12 C11 O4 119.6(6) . .
C13 C12 C11 119.2(7) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C14 120.5(7) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C9 C14 C15 118.4(6) . .
C9 C14 C13 119.4(6) . .
C15 C14 C13 122.2(6) . .
C16 C15 C14 120.9(6) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C7 119.5(6) . .
C15 C16 H16A 120.2 . .
C7 C16 H16A 120.2 . .
O3 C17 O4 123.8(6) . .
O3 C17 C19 124.7(6) . .
O4 C17 C19 111.4(5) . .
N2 C18 C19 121.8(6) . .
N2 C18 H18A 119.1 . .
C19 C18 H18A 119.1 . .
C20 C19 C18 118.7(6) . .
C20 C19 C17 119.0(6) . .
C18 C19 C17 122.2(6) . .
C21 C20 C19 119.3(6) . .
C21 C20 H20A 120.3 . .
C19 C20 H20A 120.3 . .
C20 C21 C22 118.9(6) . .
C20 C21 H21A 120.6 . .
C22 C21 H21A 120.6 . .
N2 C22 C21 122.2(6) . .
N2 C22 H22A 118.9 . .
C21 C22 H22A 118.9 . .
C23 Cl3 C23 180.0(10) 2_647 .
Cl3 C23 Cl2 125.5(10) . .
Cl3 C23 Cl1 112.2(8) . .
Cl2 C23 Cl1 101.6(8) . .
Cl3 C23 H23A 105.3 . .
Cl2 C23 H23A 105.3 . .
Cl1 C23 H23A 105.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.060(5) .
Zn1 N2 2.062(5) 2_647
Zn1 Br1 2.3402(9) .
Zn1 Br2 2.3516(9) .
O2 C6 1.331(9) .
O2 C7 1.404(7) .
O1 C6 1.167(10) .
O3 C17 1.199(8) .
O4 C17 1.357(8) .
O4 C11 1.406(7) .
N1 C1 1.335(8) .
N1 C5 1.335(8) .
N2 C18 1.337(8) .
N2 C22 1.340(8) .
N2 Zn1 2.062(5) 2_647
C1 C2 1.383(9) .
C1 H1A 0.9500 .
C2 C3 1.388(10) .
C2 H2A 0.9500 .
C3 C4 1.364(9) .
C3 H3A 0.9500 .
C4 C5 1.391(9) .
C4 C6 1.492(9) .
C5 H5A 0.9500 .
C7 C8 1.358(10) .
C7 C16 1.398(10) .
C8 C9 1.418(9) .
C8 H8A 0.9500 .
C9 C14 1.402(9) .
C9 C10 1.416(9) .
C10 C11 1.362(9) .
C10 H10A 0.9500 .
C11 C12 1.385(10) .
C12 C13 1.374(10) .
C12 H12A 0.9500 .
C13 C14 1.418(9) .
C13 H13A 0.9500 .
C14 C15 1.416(9) .
C15 C16 1.362(10) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C19 1.486(8) .
C18 C19 1.390(9) .
C18 H18A 0.9500 .
C19 C20 1.383(9) .
C20 C21 1.376(9) .
C20 H20A 0.9500 .
C21 C22 1.381(9) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
Cl1 C23 1.977(17) .
Cl2 C23 1.788(16) .
Cl3 C23 1.638(15) 2_647
Cl3 C23 1.638(15) .
C23 H23A 1.0000 .
