#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511799.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_4511799
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            'C49 H36 Cl6 N6 O8 Zn2'
_chemical_formula_weight         1180.28
_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                101.716(16)
_cell_angle_beta                 98.529(16)
_cell_angle_gamma                94.415(16)
_cell_formula_units_Z            1
_cell_length_a                   7.6168(16)
_cell_length_b                   9.243(2)
_cell_length_c                   19.802(5)
_cell_measurement_reflns_used    1301
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.26
_cell_volume                     1341.7(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.2899
_diffrn_reflns_av_sigmaI/netI    0.2417
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18625
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.7883
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2499
_refine_ls_R_factor_gt           0.1227
_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)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2916
_refine_ls_wR_factor_ref         0.3670
_reflns_number_gt                1943
_reflns_number_total             5240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5009889_si_002.cif
_cod_data_source_block           001_Cl
_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               4511799
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 0.09492(16) 0.38536(15) 1.32451(7) 0.0681(6) Uani 1 1 d .
Cl1 Cl -0.0325(4) 0.5433(4) 1.26770(18) 0.0831(11) Uani 1 1 d .
Cl2 Cl 0.0180(4) 0.3216(4) 1.41840(16) 0.0795(10) Uani 1 1 d .
Cl3 Cl 0.075(2) -0.5733(14) 0.9536(8) 0.293(12) Uani 0.50 1 d PD
Cl4 Cl 0.287(2) -0.448(2) 1.0999(7) 0.263(8) Uani 0.50 1 d PDU
O1 O 0.213(2) 0.1945(18) 1.0568(7) 0.161(6) Uani 1 1 d .
O2 O 0.2309(11) -0.0451(11) 1.0368(4) 0.085(3) Uani 1 1 d .
O3 O 0.4479(10) 0.1877(9) 0.7271(4) 0.076(2) Uani 1 1 d .
O4 O 0.2005(10) 0.1267(9) 0.6450(5) 0.085(3) Uani 1 1 d .
N1 N 0.1121(10) 0.1874(11) 1.2552(5) 0.062(3) Uani 1 1 d .
N2 N 0.6389(12) 0.5173(11) 0.6437(5) 0.069(3) Uani 1 1 d .
N3 N 0.593(2) 0.956(2) 0.5816(10) 0.159(7) Uani 1 1 d .
C1 C 0.1495(13) 0.1898(15) 1.1910(6) 0.066(3) Uani 1 1 d .
H1A H 0.1657 0.2825 1.1777 0.079 Uiso 1 1 calc R
C2 C 0.1644(12) 0.0639(16) 1.1452(6) 0.059(3) Uani 1 1 d .
C3 C 0.1414(14) -0.0676(15) 1.1644(6) 0.072(4) Uani 1 1 d .
H3A H 0.1546 -0.1570 1.1330 0.086 Uiso 1 1 calc R
C4 C 0.0983(19) -0.0734(16) 1.2301(8) 0.093(4) Uani 1 1 d .
H4A H 0.0802 -0.1648 1.2444 0.111 Uiso 1 1 calc R
C5 C 0.0841(12) 0.0561(15) 1.2712(6) 0.064(3) Uani 1 1 d .
H5A H 0.0514 0.0546 1.3156 0.077 Uiso 1 1 calc R
C6 C 0.1984(16) 0.0851(19) 1.0776(7) 0.078(4) Uani 1 1 d .
C7 C 0.2689(13) -0.0715(15) 0.9682(5) 0.066(3) Uani 1 1 d .
C8 C 0.2690(15) -0.2159(16) 0.9383(6) 0.072(3) Uani 1 1 d .
H8A H 0.2504 -0.2908 0.9639 0.087 Uiso 1 1 calc R
C9 C 0.2955(16) -0.2519(15) 0.8722(8) 0.084(4) Uani 1 1 d .
H9A H 0.2866 -0.3546 0.8509 0.101 Uiso 1 1 calc R
C10 C 0.3355(12) -0.1501(13) 0.8320(5) 0.057(3) Uani 1 1 d .
C11 C 0.3661(13) -0.1815(13) 0.7625(6) 0.062(3) Uani 1 1 d .
H11A H 0.3608 -0.2827 0.7393 0.074 Uiso 1 1 calc R
C12 C 0.4019(14) -0.0780(17) 0.7274(7) 0.077(4) Uani 1 1 d .
H12A H 0.4267 -0.1049 0.6812 0.092 Uiso 1 1 calc R
C13 C 0.4027(13) 0.0733(15) 0.7600(6) 0.069(4) Uani 1 1 d .
C14 C 0.3709(14) 0.1128(14) 0.8256(6) 0.074(4) Uani 1 1 d .
H14A H 0.3712 0.2148 0.8467 0.089 Uiso 1 1 calc R
C15 C 0.3365(13) 0.0010(15) 0.8639(6) 0.068(4) Uani 1 1 d .
C16 C 0.3009(13) 0.0432(14) 0.9334(6) 0.068(3) Uani 1 1 d .
H16A H 0.2990 0.1445 0.9552 0.082 Uiso 1 1 calc R
C17 C 0.3434(15) 0.2012(15) 0.6706(7) 0.079(4) Uani 1 1 d .
C18 C 0.5319(15) 0.5741(13) 0.5970(7) 0.068(3) Uani 1 1 d .
H18A H 0.5738 0.6618 0.5835 0.082 Uiso 1 1 calc R
C19 C 0.3643(14) 0.5057(16) 0.5692(7) 0.087(4) Uani 1 1 d .
H19A H 0.2913 0.5404 0.5339 0.105 Uiso 1 1 calc R
C20 C 0.3028(14) 0.3837(16) 0.5938(6) 0.079(4) Uani 1 1 d .
H20A H 0.1850 0.3367 0.5759 0.095 Uiso 1 1 calc R
C21 C 0.4087(15) 0.3300(13) 0.6433(6) 0.067(3) Uani 1 1 d .
C22 C 0.5768(12) 0.4031(12) 0.6685(5) 0.062(3) Uani 1 1 d .
H22A H 0.6509 0.3715 0.7045 0.074 Uiso 1 1 calc R
C23 C 0.6923(18) 1.027(2) 0.5590(8) 0.097(5) Uani 1 1 d .
C24 C 0.800(2) 1.132(2) 0.5332(9) 0.145(8) Uani 1 1 d .
H24A H 0.8859 1.0806 0.5078 0.174 Uiso 1 1 calc R
H24B H 0.8641 1.2090 0.5726 0.174 Uiso 1 1 calc R
H24C H 0.7226 1.1788 0.5016 0.174 Uiso 1 1 calc R
C25 C 0.316(2) -0.533(3) 1.0053(9) 0.093(4) Uani 0.50 1 d PD
H25A H 0.3735 -0.6263 1.0033 0.111 Uiso 0.50 1 calc PR
H25B H 0.3890 -0.4629 0.9865 0.111 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'
Cl Cl 0.1484 0.1585 '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
N1 Zn1 N2 104.4(3) . 2_667
N1 Zn1 Cl2 105.9(3) . .
N2 Zn1 Cl2 104.8(3) 2_667 .
N1 Zn1 Cl1 110.2(3) . .
N2 Zn1 Cl1 103.4(3) 2_667 .
Cl2 Zn1 Cl1 126.13(14) . .
C6 O2 C7 128.8(12) . .
C17 O3 C13 119.0(8) . .
C5 N1 C1 117.8(11) . .
C5 N1 Zn1 122.2(8) . .
C1 N1 Zn1 120.0(9) . .
C22 N2 C18 120.8(9) . .
C22 N2 Zn1 121.3(8) . 2_667
C18 N2 Zn1 117.8(8) . 2_667
C2 C1 N1 121.5(12) . .
C1 C2 C3 118.9(11) . .
C1 C2 C6 114.6(13) . .
C3 C2 C6 126.4(13) . .
C2 C3 C4 120.7(12) . .
C5 C4 C3 116.1(13) . .
C4 C5 N1 124.9(12) . .
O1 C6 O2 118.8(15) . .
O1 C6 C2 129.9(16) . .
O2 C6 C2 111.1(14) . .
C8 C7 C16 122.8(11) . .
C8 C7 O2 114.5(12) . .
C16 C7 O2 122.7(12) . .
C9 C8 C7 118.7(13) . .
C8 C9 C10 124.9(12) . .
C9 C10 C15 115.9(11) . .
C9 C10 C11 127.4(12) . .
C15 C10 C11 116.6(11) . .
C12 C11 C10 123.8(11) . .
C11 C12 C13 119.0(12) . .
C14 C13 O3 117.1(12) . .
C14 C13 C12 121.0(12) . .
O3 C13 C12 121.7(11) . .
C13 C14 C15 119.8(12) . .
C10 C15 C16 120.6(11) . .
C10 C15 C14 119.6(11) . .
C16 C15 C14 119.7(12) . .
C7 C16 C15 116.9(12) . .
O4 C17 O3 125.7(12) . .
O4 C17 C21 122.0(13) . .
O3 C17 C21 112.0(9) . .
N2 C18 C19 120.1(12) . .
C18 C19 C20 118.3(13) . .
C21 C20 C19 121.4(10) . .
C22 C21 C20 117.2(11) . .
C22 C21 C17 120.9(12) . .
C20 C21 C17 121.8(10) . .
N2 C22 C21 121.8(11) . .
N3 C23 C24 172(2) . .
Cl4 C25 Cl3 104.34(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.078(10) .
Zn1 N2 2.104(8) 2_667
Zn1 Cl2 2.205(3) .
Zn1 Cl1 2.213(4) .
Cl3 C25 1.931(2) .
Cl4 C25 1.930(2) .
O1 C6 1.170(18) .
O2 C6 1.369(16) .
O2 C7 1.409(13) .
O3 C17 1.306(15) .
O3 C13 1.397(14) .
O4 C17 1.223(12) .
N1 C5 1.326(14) .
N1 C1 1.347(14) .
N2 C22 1.335(14) .
N2 C18 1.355(16) .
N2 Zn1 2.104(8) 2_667
N3 C23 1.16(2) .
C1 C2 1.347(16) .
C2 C3 1.352(17) .
C2 C6 1.448(18) .
C3 C4 1.398(18) .
C4 C5 1.326(17) .
C7 C8 1.345(16) .
C7 C16 1.402(17) .
C8 C9 1.333(17) .
C9 C10 1.393(18) .
C10 C15 1.410(16) .
C10 C11 1.407(15) .
C11 C12 1.325(18) .
C12 C13 1.415(17) .
C13 C14 1.340(15) .
C14 C15 1.430(17) .
C15 C16 1.425(15) .
C17 C21 1.486(17) .
C18 C19 1.363(15) .
C19 C20 1.393(18) .
C20 C21 1.373(17) .
C21 C22 1.372(13) .
C23 C24 1.44(2) .
