#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502300.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_4502300
loop_
_publ_author_name
'Liu, Ying'
'Yan, Peng-Fei'
'Yu, Ying-Hui'
'Hou, Guang-Feng'
'Gao, Jin-Sheng'
'Lu, Jack Y.'
_publ_section_title
;
 Syntheses, Structures, and Characterizations of a Series of Polymers
 Constructed by Two V-Shape Dipyridine-Containing Ligands
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1559
_journal_paper_doi               10.1021/cg900942e
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         '4(C18 H16 Cl2 N2 O2 Zn), C5 H4 N'
_chemical_formula_sum            'C77 H68 Cl8 N9 O8 Zn4'
_chemical_formula_weight         1792.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.7756(18)
_cell_length_b                   16.381(3)
_cell_length_c                   14.364(3)
_cell_measurement_reflns_used    13018
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     2060.6(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω 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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19851
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.8459
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             913
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0461
_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)+(0.0669P)²+0.8449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3315
_reflns_number_total             4715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900942e_si_001.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4502300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C20 C 0.9217(19) 0.0129(9) 0.9292(10) 0.113(4) Uani 0.50 1 d P . 2
H18 H 0.8548 0.0198 0.8769 0.136 Uiso 0.50 1 calc PR . 2
C1 C 0.4894(4) 0.0466(2) 0.3094(3) 0.0482(8) Uani 1 1 d . A 2
H1 H 0.5012 0.0301 0.3714 0.058 Uiso 1 1 calc R A 2
C2 C 0.5536(5) -0.0002(3) 0.2428(3) 0.0723(13) Uani 1 1 d . A 2
H2 H 0.6058 -0.0479 0.2596 0.087 Uiso 1 1 calc R A 2
C3 C 0.5398(7) 0.0240(3) 0.1521(3) 0.100(2) Uani 1 1 d . A 2
H3 H 0.5835 -0.0063 0.1060 0.120 Uiso 1 1 calc R A 2
C4 C 0.4599(7) 0.0942(3) 0.1301(3) 0.0851(16) Uani 1 1 d . A 2
H4 H 0.4507 0.1122 0.0685 0.102 Uiso 1 1 calc R A 2
C5 C 0.3934(4) 0.1382(2) 0.1983(2) 0.0477(8) Uani 1 1 d . A 2
C6 C 0.3007(4) 0.2125(2) 0.1753(3) 0.0506(9) Uani 1 1 d . A 2
H5A H 0.3386 0.2584 0.2127 0.061 Uiso 1 1 calc R A 2
H6B H 0.3059 0.2265 0.1099 0.061 Uiso 1 1 calc R A 2
C7 C 0.0433(4) 0.2569(3) 0.1865(3) 0.0582(10) Uani 1 1 d . A 2
C8 C 0.0803(5) 0.3348(2) 0.1637(3) 0.0540(9) Uani 1 1 d . A 2
H7 H 0.1804 0.3484 0.1524 0.065 Uiso 1 1 calc R A 2
C9 C -0.0345(5) 0.3942(3) 0.1577(3) 0.0597(10) Uani 1 1 d . A 2
C10 C -0.1826(5) 0.3748(3) 0.1747(4) 0.0761(14) Uani 1 1 d . A 2
H8 H -0.2580 0.4148 0.1711 0.091 Uiso 1 1 calc R A 2
C11 C -0.2187(6) 0.2950(3) 0.1973(4) 0.0873(16) Uani 1 1 d . A 2
H9 H -0.3187 0.2818 0.2093 0.105 Uiso 1 1 calc R A 2
C12 C -0.1066(5) 0.2343(3) 0.2024(4) 0.0791(14) Uani 1 1 d . A 2
H10 H -0.1308 0.1805 0.2158 0.095 Uiso 1 1 calc R A 2
C13 C -0.0922(4) 0.5337(2) 0.1250(3) 0.0621(11) Uani 1 1 d . A 2
H11A H -0.1378 0.5419 0.1841 0.074 Uiso 1 1 calc R A 2
H12B H -0.1728 0.5201 0.0782 0.074 Uiso 1 1 calc R A 2
C14 C -0.0128(4) 0.6090(2) 0.0978(3) 0.0508(9) Uani 1 1 d . A 2
C15 C 0.1400(5) 0.6106(3) 0.0787(3) 0.0716(12) Uani 1 1 d . A 2
H13 H 0.1974 0.5629 0.0819 0.086 Uiso 1 1 calc R A 2
C16 C 0.2059(5) 0.6829(3) 0.0553(4) 0.0840(15) Uani 1 1 d . A 2
H14 H 0.3084 0.6845 0.0423 0.101 Uiso 1 1 calc R A 2
C17 C 0.1202(5) 0.7525(3) 0.0510(4) 0.0814(14) Uani 1 1 d . A 2
H15 H 0.1636 0.8022 0.0361 0.098 Uiso 1 1 calc R A 2
C18 C -0.0319(4) 0.7478(3) 0.0694(3) 0.0610(10) Uani 1 1 d . A 2
H16 H -0.0905 0.7951 0.0663 0.073 Uiso 1 1 calc R A 2
Cl1 Cl 0.40833(14) 0.30797(5) 0.39349(8) 0.0669(3) Uani 1 1 d . B 2
Cl2 Cl 0.41996(11) 0.11269(6) 0.52803(6) 0.0539(2) Uani 1 1 d . C 2
N1 N 0.4103(3) 0.11509(15) 0.28858(19) 0.0384(6) Uani 1 1 d . A 2
N2 N -0.0987(3) 0.67689(17) 0.0916(2) 0.0447(7) Uani 1 1 d . . 2
O1 O 0.1479(3) 0.19423(16) 0.1951(2) 0.0682(8) Uani 1 1 d . A 2
O2 O 0.0152(3) 0.47003(17) 0.1331(2) 0.0726(9) Uani 1 1 d . A 2
Zn1 Zn 0.33010(4) 0.17911(2) 0.39930(3) 0.03935(14) Uani 1 1 d . . 2
N3 N 0.9485(19) -0.0099(9) 1.0819(9) 0.121(4) Uani 0.25 1 d P . 2
C19 C 0.8646(15) 0.0073(13) 1.0092(13) 0.149(7) Uani 0.50 1 d P D 2
H17 H 0.7606 0.0159 1.0139 0.179 Uiso 0.50 1 calc PR D 2
C21 C 0.9485(19) -0.0099(9) 1.0819(9) 0.121(4) Uani 0.25 1 d P E 1
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'
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
N3 C20 C19 124.1(15) 3_757 .
N3 C20 H18 117.9 3_757 .
C19 C20 H18 117.9 . .
N1 C1 C2 122.7(3) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 118.6(4) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C3 C4 C5 120.5(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 120.8(3) . .
N1 C5 C6 117.8(3) . .
C4 C5 C6 121.4(3) . .
O1 C6 C5 107.0(3) . .
O1 C6 H5A 110.3 . .
C5 C6 H5A 110.3 . .
O1 C6 H6B 110.3 . .
C5 C6 H6B 110.3 . .
H5A C6 H6B 108.6 . .
C8 C7 O1 123.5(4) . .
C8 C7 C12 121.9(4) . .
O1 C7 C12 114.5(4) . .
C7 C8 C9 119.0(4) . .
C7 C8 H7 120.5 . .
C9 C8 H7 120.5 . .
O2 C9 C10 125.1(4) . .
O2 C9 C8 114.0(4) . .
C10 C9 C8 120.9(4) . .
C9 C10 C11 119.4(4) . .
C9 C10 H8 120.3 . .
C11 C10 H8 120.3 . .
C10 C11 C12 120.8(4) . .
C10 C11 H9 119.6 . .
C12 C11 H9 119.6 . .
C11 C12 C7 117.9(4) . .
C11 C12 H10 121.0 . .
C7 C12 H10 121.0 . .
O2 C13 C14 108.4(3) . .
O2 C13 H11A 110.0 . .
C14 C13 H11A 110.0 . .
O2 C13 H12B 110.0 . .
C14 C13 H12B 110.0 . .
H11A C13 H12B 108.4 . .
N2 C14 C15 121.1(4) . .
N2 C14 C13 115.8(3) . .
C15 C14 C13 123.1(4) . .
C16 C15 C14 119.7(4) . .
C16 C15 H13 120.2 . .
C14 C15 H13 120.2 . .
C17 C16 C15 119.5(4) . .
C17 C16 H14 120.2 . .
C15 C16 H14 120.2 . .
C16 C17 C18 118.8(4) . .
C16 C17 H15 120.6 . .
C18 C17 H15 120.6 . .
N2 C18 C17 122.3(4) . .
N2 C18 H16 118.8 . .
C17 C18 H16 118.8 . .
C1 N1 C5 118.1(3) . .
C1 N1 Zn1 116.7(2) . .
C5 N1 Zn1 125.1(2) . .
C14 N2 C18 118.6(3) . .
C14 N2 Zn1 124.5(2) . 2
C18 N2 Zn1 116.7(3) . 2
C7 O1 C6 117.2(3) . .
C9 O2 C13 118.1(3) . .
N2 Zn1 N1 115.42(11) 2_545 .
N2 Zn1 Cl1 109.26(9) 2_545 .
N1 Zn1 Cl1 109.38(8) . .
N2 Zn1 Cl2 103.70(9) 2_545 .
N1 Zn1 Cl2 105.61(8) . .
Cl1 Zn1 Cl2 113.47(5) . .
C20 N3 C19 114.8(14) 3_757 .
N3 C19 C20 120.7(14) . .
N3 C19 H17 119.6 . .
C20 C19 H17 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C20 N3 1.161(16) 3_757
C20 C19 1.287(18) .
C20 H18 0.9300 .
C1 N1 1.343(4) .
C1 C2 1.374(5) .
C1 H1 0.9300 .
C2 C3 1.360(6) .
C2 H2 0.9300 .
C3 C4 1.373(6) .
C3 H3 0.9300 .
C4 C5 1.375(5) .
C4 H4 0.9300 .
C5 N1 1.350(4) .
C5 C6 1.490(5) .
C6 O1 1.421(5) .
C6 H5A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.362(5) .
C7 O1 1.378(4) .
C7 C12 1.399(6) .
C8 C9 1.399(5) .
C8 H7 0.9300 .
C9 O2 1.370(5) .
C9 C10 1.375(6) .
C10 C11 1.389(7) .
C10 H8 0.9300 .
C11 C12 1.398(6) .
C11 H9 0.9300 .
C12 H10 0.9300 .
C13 O2 1.405(4) .
C13 C14 1.481(5) .
C13 H11A 0.9700 .
C13 H12B 0.9700 .
C14 N2 1.343(4) .
C14 C15 1.386(5) .
C15 C16 1.369(7) .
C15 H13 0.9300 .
C16 C17 1.366(7) .
C16 H14 0.9300 .
C17 C18 1.380(6) .
C17 H15 0.9300 .
C18 N2 1.348(5) .
C18 H16 0.9300 .
Cl1 Zn1 2.2229(10) .
Cl2 Zn1 2.2446(11) .
N1 Zn1 2.066(3) .
N2 Zn1 2.044(3) 2
Zn1 N2 2.044(3) 2_545
N3 C20 1.161(16) 3_757
N3 C19 1.270(19) .
C19 H17 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl2 0.93 2.81 3.557(4) 137.9 3_656
C4 H4 Cl1 0.93 2.84 3.758(5) 170.5 4_565
C8 H7 Cl2 0.93 2.92 3.764(4) 152.3 4_565
C16 H14 Cl2 0.93 2.90 3.746(5) 152.3 2_655
