#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180407 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/76/7207641.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_7207641
loop_
_publ_author_name
'Qin, Jian-Hua'
'Ma, Lu-Fang'
'Hu, Yue'
'Wang, Li-Ya'
_publ_section_title
;
 Syntheses, structures and photoluminescence of five zinc(ii) coordination
 polymers based on 5-methoxyisophthalate and flexible N-donor ancillary
 ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2891
_journal_paper_doi               10.1039/c2ce06581a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C42 H38 N12 O11 Zn2'
_chemical_formula_weight         1017.58
_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                72.703(2)
_cell_angle_beta                 82.516(2)
_cell_angle_gamma                64.173(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1320(17)
_cell_length_b                   10.4262(17)
_cell_length_c                   11.8021(19)
_cell_measurement_reflns_used    2052
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.63
_cell_volume                     1071.5(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8003
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0442
_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)+(0.0562P)²+1.0109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                3151
_reflns_number_total             3948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06581a.txt
_cod_data_source_block           x0028
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207641
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 0.55147(4) 0.73350(5) 0.64551(4) 0.02770(16) Uani 1 1 d .
O1 O 0.6427(3) 0.8675(3) 0.6491(2) 0.0379(7) Uani 1 1 d .
O2 O 0.8444(3) 0.6609(4) 0.6932(3) 0.0610(10) Uani 1 1 d .
O3 O 1.3262(3) 0.6905(3) 0.6158(3) 0.0375(7) Uani 1 1 d .
O4 O 1.3434(3) 0.8758(3) 0.6569(2) 0.0303(6) Uani 1 1 d .
O5 O 0.8128(3) 1.2574(3) 0.6468(3) 0.0445(7) Uani 1 1 d .
O6 O 0.0673(7) 0.4935(7) 0.8772(8) 0.074(2) Uani 0.50 1 d PU
H1W H 0.0549 0.4747 0.8151 0.111 Uiso 0.50 1 d PR
H2W H 0.0287 0.4603 0.9408 0.111 Uiso 0.50 1 d PR
N1 N 0.5934(3) 0.5536(3) 0.7858(3) 0.0310(7) Uani 1 1 d .
N2 N 0.6857(3) 0.3778(3) 0.9460(3) 0.0332(8) Uani 1 1 d .
N3 N 0.6135(3) 0.7131(3) 0.4789(3) 0.0299(7) Uani 1 1 d .
N4 N 0.6793(4) 0.7783(4) 0.2969(3) 0.0357(8) Uani 1 1 d .
N5 N 0.5652(4) 0.3644(4) 0.9219(3) 0.0460(9) Uani 1 1 d .
N6 N 0.6775(5) 0.6453(4) 0.3105(3) 0.0523(10) Uani 1 1 d .
C1 C 0.7799(4) 0.7974(5) 0.6685(4) 0.0347(9) Uani 1 1 d .
C2 C 0.8674(4) 0.8862(4) 0.6593(3) 0.0288(8) Uani 1 1 d .
C3 C 1.0194(4) 0.8144(4) 0.6532(3) 0.0287(8) Uani 1 1 d .
H3 H 1.0641 0.7147 0.6551 0.034 Uiso 1 1 calc R
C4 C 1.1039(4) 0.8909(4) 0.6443(3) 0.0258(8) Uani 1 1 d .
C5 C 1.0376(4) 1.0386(4) 0.6428(3) 0.0284(8) Uani 1 1 d .
H5 H 1.0949 1.0895 0.6381 0.034 Uiso 1 1 calc R
C6 C 0.8863(4) 1.1114(4) 0.6482(3) 0.0307(9) Uani 1 1 d .
C7 C 0.8009(4) 1.0345(4) 0.6556(3) 0.0318(9) Uani 1 1 d .
H7 H 0.6992 1.0830 0.6580 0.038 Uiso 1 1 calc R
C8 C 1.2683(4) 0.8118(4) 0.6371(3) 0.0270(8) Uani 1 1 d .
C9 C 0.8991(5) 1.3381(5) 0.6358(5) 0.0509(12) Uani 1 1 d .
H9A H 0.9618 1.2969 0.7038 0.076 Uiso 1 1 calc R
H9B H 0.8358 1.4399 0.6309 0.076 Uiso 1 1 calc R
H9C H 0.9580 1.3318 0.5653 0.076 Uiso 1 1 calc R
C10 C 0.5140(4) 0.4719(4) 0.8247(4) 0.0391(10) Uani 1 1 d .
H10 H 0.4307 0.4906 0.7858 0.047 Uiso 1 1 calc R
C11 C 0.7000(4) 0.4898(4) 0.8654(4) 0.0358(9) Uani 1 1 d .
H11 H 0.7742 0.5198 0.8645 0.043 Uiso 1 1 calc R
C12 C 0.7804(5) 0.2737(5) 1.0464(4) 0.0415(10) Uani 1 1 d .
H12A H 0.7202 0.2477 1.1119 0.050 Uiso 1 1 calc R
H12B H 0.8300 0.3219 1.0716 0.050 Uiso 1 1 calc R
C13 C 0.8605(4) 0.0583(5) 0.9563(4) 0.0379(10) Uani 1 1 d .
H13 H 0.7664 0.0973 0.9261 0.045 Uiso 1 1 calc R
C14 C 0.8943(4) 0.1335(4) 1.0186(3) 0.0329(9) Uani 1 1 d .
C15 C 1.0351(4) 0.0743(5) 1.0615(4) 0.0376(10) Uani 1 1 d .
H15 H 1.0599 0.1240 1.1028 0.045 Uiso 1 1 calc R
C16 C 0.6364(5) 0.6110(5) 0.4208(4) 0.0452(11) Uani 1 1 d .
H16 H 0.6240 0.5245 0.4562 0.054 Uiso 1 1 calc R
C17 C 0.6416(4) 0.8162(4) 0.3973(3) 0.0324(9) Uani 1 1 d .
H17 H 0.6356 0.9029 0.4091 0.039 Uiso 1 1 calc R
C18 C 0.7227(5) 0.8573(6) 0.1839(4) 0.0508(12) Uani 1 1 d .
H18A H 0.8108 0.7881 0.1549 0.061 Uiso 1 1 calc R
H18B H 0.7457 0.9326 0.1975 0.061 Uiso 1 1 calc R
C19 C 0.6169(6) 0.8669(5) -0.0006(4) 0.0517(12) Uani 1 1 d .
H19 H 0.6955 0.7774 -0.0024 0.062 Uiso 1 1 calc R
C20 C 0.6050(5) 0.9296(5) 0.0903(3) 0.0391(10) Uani 1 1 d .
C21 C 0.4892(5) 1.0623(6) 0.0898(4) 0.0509(12) Uani 1 1 d .
H21 H 0.4810 1.1060 0.1501 0.061 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
O1 Zn1 O4 96.88(11) . 1_455
O1 Zn1 N1 116.33(12) . .
O4 Zn1 N1 108.07(12) 1_455 .
O1 Zn1 N3 97.91(12) . .
O4 Zn1 N3 113.70(12) 1_455 .
N1 Zn1 N3 121.20(12) . .
C1 O1 Zn1 111.9(3) . .
C8 O4 Zn1 104.1(2) . 1_655
C6 O5 C9 117.0(3) . .
H1W O6 H2W 116.7 . .
C11 N1 C10 102.8(3) . .
C11 N1 Zn1 129.1(3) . .
C10 N1 Zn1 128.0(3) . .
C11 N2 N5 109.9(3) . .
C11 N2 C12 129.2(4) . .
N5 N2 C12 120.9(3) . .
C17 N3 C16 103.3(3) . .
C17 N3 Zn1 121.3(3) . .
C16 N3 Zn1 135.4(3) . .
C17 N4 N6 109.8(3) . .
C17 N4 C18 129.0(4) . .
N6 N4 C18 121.2(4) . .
C10 N5 N2 102.7(3) . .
C16 N6 N4 103.1(3) . .
O2 C1 O1 123.0(4) . .
O2 C1 C2 119.0(3) . .
O1 C1 C2 118.0(4) . .
C7 C2 C3 120.0(3) . .
C7 C2 C1 122.0(3) . .
C3 C2 C1 118.0(3) . .
C4 C3 C2 120.1(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.0(3) . .
C3 C4 C8 119.5(3) . .
C5 C4 C8 120.5(3) . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
O5 C6 C5 123.8(3) . .
O5 C6 C7 116.6(3) . .
C5 C6 C7 119.5(4) . .
C2 C7 C6 120.0(3) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
O3 C8 O4 122.4(3) . .
O3 C8 C4 120.6(3) . .
O4 C8 C4 116.9(3) . .
O5 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N5 C10 N1 114.1(4) . .
N5 C10 H10 122.9 . .
N1 C10 H10 122.9 . .
N2 C11 N1 110.4(4) . .
N2 C11 H11 124.8 . .
N1 C11 H11 124.8 . .
N2 C12 C14 113.4(3) . .
N2 C12 H12A 108.9 . .
C14 C12 H12A 108.9 . .
N2 C12 H12B 108.9 . .
C14 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C14 C13 C15 120.8(4) . 2_757
C14 C13 H13 119.6 . .
C15 C13 H13 119.6 2_757 .
C15 C14 C13 118.6(4) . .
C15 C14 C12 119.1(4) . .
C13 C14 C12 122.2(4) . .
C14 C15 C13 120.6(4) . 2_757
C14 C15 H15 119.7 . .
C13 C15 H15 119.7 2_757 .
N6 C16 N3 113.8(4) . .
N6 C16 H16 123.1 . .
N3 C16 H16 123.1 . .
N4 C17 N3 110.1(3) . .
N4 C17 H17 125.0 . .
N3 C17 H17 125.0 . .
N4 C18 C20 112.9(4) . .
N4 C18 H18A 109.0 . .
C20 C18 H18A 109.0 . .
N4 C18 H18B 109.0 . .
C20 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C20 C19 C21 120.0(4) . 2_675
C20 C19 H19 120.0 . .
C21 C19 H19 120.0 2_675 .
C21 C20 C19 118.8(4) . .
C21 C20 C18 120.8(4) . .
C19 C20 C18 120.3(4) . .
C20 C21 C19 121.2(4) . 2_675
C20 C21 H21 119.4 . .
C19 C21 H21 119.4 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.995(3) .
Zn1 O4 1.996(2) 1_455
Zn1 N1 2.020(3) .
Zn1 N3 2.030(3) .
O1 C1 1.272(5) .
O2 C1 1.237(5) .
O3 C8 1.230(4) .
O4 C8 1.288(4) .
O4 Zn1 1.996(2) 1_655
O5 C6 1.368(5) .
O5 C9 1.427(5) .
O6 H1W 0.8500 .
O6 H2W 0.8500 .
N1 C11 1.326(5) .
N1 C10 1.361(5) .
N2 C11 1.319(5) .
N2 N5 1.362(5) .
N2 C12 1.458(5) .
N3 C17 1.320(5) .
N3 C16 1.354(5) .
N4 C17 1.317(5) .
N4 N6 1.356(5) .
N4 C18 1.470(5) .
N5 C10 1.314(5) .
N6 C16 1.307(6) .
C1 C2 1.511(5) .
C2 C7 1.380(5) .
C2 C3 1.392(5) .
C3 C4 1.378(5) .
C3 H3 0.9300 .
C4 C5 1.382(5) .
C4 C8 1.507(5) .
C5 C6 1.385(5) .
C5 H5 0.9300 .
C6 C7 1.394(5) .
C7 H7 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C14 1.514(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.383(6) .
C13 C15 1.384(6) 2_757
C13 H13 0.9300 .
C14 C15 1.381(5) .
C15 C13 1.384(6) 2_757
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C20 1.508(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.381(6) .
C19 C21 1.396(6) 2_675
C19 H19 0.9300 .
C20 C21 1.369(6) .
C21 C19 1.396(6) 2_675
C21 H21 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
O6 H2W O6 0.85 2.34 3.052(18) 142.3 2_567
O6 H1W O2 0.85 2.43 2.907(7) 116.0 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Zn1 O1 C1 166.0(3) 1_455 .
N1 Zn1 O1 C1 51.9(3) . .
N3 Zn1 O1 C1 -78.9(3) . .
O1 Zn1 N1 C11 -19.0(4) . .
O4 Zn1 N1 C11 -126.5(3) 1_455 .
N3 Zn1 N1 C11 99.7(4) . .
O1 Zn1 N1 C10 157.8(3) . .
O4 Zn1 N1 C10 50.2(4) 1_455 .
N3 Zn1 N1 C10 -83.6(4) . .
O1 Zn1 N3 C17 -25.1(3) . .
O4 Zn1 N3 C17 76.0(3) 1_455 .
N1 Zn1 N3 C17 -152.6(3) . .
O1 Zn1 N3 C16 155.1(4) . .
O4 Zn1 N3 C16 -103.7(4) 1_455 .
N1 Zn1 N3 C16 27.7(4) . .
C11 N2 N5 C10 0.5(5) . .
C12 N2 N5 C10 -177.5(4) . .
C17 N4 N6 C16 0.6(5) . .
C18 N4 N6 C16 179.1(4) . .
Zn1 O1 C1 O2 -6.4(5) . .
Zn1 O1 C1 C2 172.9(3) . .
O2 C1 C2 C7 -166.9(4) . .
O1 C1 C2 C7 13.8(6) . .
O2 C1 C2 C3 13.8(6) . .
O1 C1 C2 C3 -165.5(3) . .
C7 C2 C3 C4 0.5(6) . .
C1 C2 C3 C4 179.8(3) . .
C2 C3 C4 C5 0.8(6) . .
C2 C3 C4 C8 -179.7(3) . .
C3 C4 C5 C6 -1.1(6) . .
C8 C4 C5 C6 179.4(3) . .
C9 O5 C6 C5 1.8(6) . .
C9 O5 C6 C7 -178.2(4) . .
C4 C5 C6 O5 -179.8(3) . .
C4 C5 C6 C7 0.2(6) . .
C3 C2 C7 C6 -1.3(6) . .
C1 C2 C7 C6 179.4(3) . .
O5 C6 C7 C2 -179.0(3) . .
C5 C6 C7 C2 1.0(6) . .
Zn1 O4 C8 O3 -0.7(4) 1_655 .
Zn1 O4 C8 C4 177.8(2) 1_655 .
C3 C4 C8 O3 14.3(5) . .
C5 C4 C8 O3 -166.1(4) . .
C3 C4 C8 O4 -164.1(3) . .
C5 C4 C8 O4 15.4(5) . .
N2 N5 C10 N1 -0.5(5) . .
C11 N1 C10 N5 0.2(5) . .
Zn1 N1 C10 N5 -177.2(3) . .
N5 N2 C11 N1 -0.4(5) . .
C12 N2 C11 N1 177.4(4) . .
C10 N1 C11 N2 0.1(4) . .
Zn1 N1 C11 N2 177.5(3) . .
C11 N2 C12 C14 -93.4(5) . .
N5 N2 C12 C14 84.2(5) . .
C15 C13 C14 C15 0.7(7) 2_757 .
C15 C13 C14 C12 -176.1(4) 2_757 .
N2 C12 C14 C15 139.0(4) . .
N2 C12 C14 C13 -44.1(5) . .
C13 C14 C15 C13 -0.7(7) . 2_757
C12 C14 C15 C13 176.2(4) . 2_757
N4 N6 C16 N3 -0.7(5) . .
C17 N3 C16 N6 0.6(5) . .
Zn1 N3 C16 N6 -179.7(3) . .
N6 N4 C17 N3 -0.3(5) . .
C18 N4 C17 N3 -178.6(4) . .
C16 N3 C17 N4 -0.2(4) . .
Zn1 N3 C17 N4 -179.9(2) . .
C17 N4 C18 C20 -106.1(5) . .
N6 N4 C18 C20 75.8(6) . .
C21 C19 C20 C21 -0.8(8) 2_675 .
C21 C19 C20 C18 -177.2(4) 2_675 .
N4 C18 C20 C21 80.1(6) . .
N4 C18 C20 C19 -103.6(5) . .
C19 C20 C21 C19 0.9(8) . 2_675
C18 C20 C21 C19 177.2(4) . 2_675
