#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207096.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_7207096
loop_
_publ_author_name
'Jin, Rui-Fang'
'Yang, Shi-Yao'
'Li, Hui-Min'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Effect of ionic radius on the assemblies of first row transition
 metal--5-tert-butylisophthalates--(2,2′-bipyridine or
 phenanthroline) coordination compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_paper_doi               10.1039/c1ce05959a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C24 H22 N2 O5 Zn, H2 O'
_chemical_formula_sum            'C24 H24 N2 O6 Zn'
_chemical_formula_weight         501.82
_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                105.9573(15)
_cell_angle_beta                 93.6439(10)
_cell_angle_gamma                95.9421(15)
_cell_formula_units_Z            2
_cell_length_a                   9.0401(4)
_cell_length_b                   10.1153(5)
_cell_length_c                   13.3557(5)
_cell_measurement_reflns_used    8739
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      6.25
_cell_volume                     1162.50(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation,1998)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       'omega 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.8102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Tompa_analytical (Rigaku Corporation, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0394
_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)+(0.0769P)²+0.9980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3754
_reflns_number_total             5279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05959a.txt
_cod_data_source_block           ZnPhen1a-{[Zn(phen)(tbip)(H2O)].H2O}n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1162.49(8)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207096
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 0.55196(4) 0.73961(4) 0.68288(3) 0.02230(14) Uani 1 1 d .
O1W O 0.6079(3) 0.7058(3) 0.52839(18) 0.0326(6) Uani 1 1 d .
H1A H 0.5505 0.6385 0.4889 0.049 Uiso 1 1 calc R
H1B H 0.6126 0.7807 0.5124 0.049 Uiso 1 1 d R
O1 O 0.7177(3) 0.6389(2) 0.7362(2) 0.0296(5) Uani 1 1 d .
O2W O 0.6996(5) 0.9348(4) 0.4661(2) 0.0600(9) Uani 1 1 d D
H2A H 0.639(5) 0.952(6) 0.421(4) 0.090 Uiso 1 1 d D
H2B H 0.751(6) 1.005(4) 0.508(4) 0.090 Uiso 1 1 d D
O2 O 0.5257(3) 0.4946(2) 0.64671(18) 0.0272(5) Uani 1 1 d .
O3 O 0.4771(3) 0.0137(3) 0.6886(2) 0.0440(7) Uani 1 1 d .
O4 O 0.6840(3) -0.0757(2) 0.71820(18) 0.0283(5) Uani 1 1 d .
N1 N 0.3181(3) 0.7304(3) 0.6476(2) 0.0234(6) Uani 1 1 d .
N2 N 0.4681(3) 0.7787(3) 0.8366(2) 0.0283(6) Uani 1 1 d .
C1 C 0.7230(4) 0.3998(3) 0.7200(2) 0.0225(7) Uani 1 1 d .
C2 C 0.6395(3) 0.2712(3) 0.7052(2) 0.0222(6) Uani 1 1 d .
H2 H 0.5352 0.2593 0.6849 0.027 Uiso 1 1 calc R
C3 C 0.7076(4) 0.1604(3) 0.7199(2) 0.0213(6) Uani 1 1 d .
C4 C 0.8622(4) 0.1793(3) 0.7498(3) 0.0260(7) Uani 1 1 d .
H4 H 0.9094 0.1029 0.7583 0.031 Uiso 1 1 calc R
C5 C 0.9476(4) 0.3078(3) 0.7672(3) 0.0239(7) Uani 1 1 d .
C6 C 0.8747(4) 0.4177(3) 0.7535(2) 0.0233(7) Uani 1 1 d .
H6 H 0.9301 0.5070 0.7673 0.028 Uiso 1 1 calc R
C7 C 0.6510(4) 0.5179(3) 0.6999(2) 0.0241(7) Uani 1 1 d .
C8 C 0.6152(4) 0.0227(3) 0.7067(2) 0.0254(7) Uani 1 1 d .
C9 C 1.1166(4) 0.3311(4) 0.8001(3) 0.0345(8) Uani 1 1 d .
C10 C 1.1990(5) 0.3892(5) 0.7210(4) 0.0587(14) Uani 1 1 d .
H10A H 1.3059 0.4106 0.7445 0.088 Uiso 1 1 calc R
H10B H 1.1591 0.4739 0.7158 0.088 Uiso 1 1 calc R
H10C H 1.1843 0.3202 0.6523 0.088 Uiso 1 1 calc R
C11 C 1.1777(5) 0.1961(5) 0.8008(5) 0.0602(14) Uani 1 1 d .
H11A H 1.1286 0.1565 0.8512 0.090 Uiso 1 1 calc R
H11B H 1.2857 0.2149 0.8208 0.090 Uiso 1 1 calc R
H11C H 1.1581 0.1303 0.7308 0.090 Uiso 1 1 calc R
C12 C 1.1482(6) 0.4340(7) 0.9078(4) 0.0774(18) Uani 1 1 d .
H12A H 1.1109 0.3909 0.9602 0.116 Uiso 1 1 calc R
H12B H 1.0979 0.5158 0.9095 0.116 Uiso 1 1 calc R
H12C H 1.2561 0.4620 0.9235 0.116 Uiso 1 1 calc R
C13 C 0.2441(4) 0.7011(4) 0.5539(3) 0.0369(9) Uani 1 1 d .
H13A H 0.2964 0.6716 0.4938 0.044 Uiso 1 1 calc R
C14 C 0.0919(5) 0.7120(6) 0.5401(3) 0.0523(12) Uani 1 1 d .
H14A H 0.0423 0.6877 0.4715 0.063 Uiso 1 1 calc R
C15 C 0.0140(4) 0.7572(5) 0.6245(3) 0.0436(10) Uani 1 1 d .
H15A H -0.0888 0.7674 0.6151 0.052 Uiso 1 1 calc R
C16 C 0.0880(4) 0.7885(4) 0.7253(3) 0.0280(7) Uani 1 1 d .
C17 C 0.0159(4) 0.8325(4) 0.8190(3) 0.0335(8) Uani 1 1 d .
H17A H -0.0866 0.8457 0.8142 0.040 Uiso 1 1 calc R
C18 C 0.0910(4) 0.8556(4) 0.9140(3) 0.0355(8) Uani 1 1 d .
H18A H 0.0403 0.8837 0.9750 0.043 Uiso 1 1 calc R
C19 C 0.2469(4) 0.8382(4) 0.9243(3) 0.0330(8) Uani 1 1 d .
C20 C 0.3297(5) 0.8580(5) 1.0211(3) 0.0496(11) Uani 1 1 d .
H20A H 0.2842 0.8863 1.0845 0.059 Uiso 1 1 calc R
C21 C 0.4747(6) 0.8363(6) 1.0231(3) 0.0585(13) Uani 1 1 d .
H21A H 0.5310 0.8473 1.0880 0.070 Uiso 1 1 calc R
C22 C 0.5427(4) 0.7976(5) 0.9292(3) 0.0423(10) Uani 1 1 d .
H22A H 0.6453 0.7846 0.9323 0.051 Uiso 1 1 calc R
C23 C 0.3214(4) 0.7989(3) 0.8343(2) 0.0240(7) Uani 1 1 d .
C24 C 0.2410(3) 0.7729(3) 0.7329(2) 0.0219(6) Uani 1 1 d .
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
O4 Zn1 O1 93.70(9) 1_565 .
O4 Zn1 O1W 87.56(10) 1_565 .
O1 Zn1 O1W 97.79(10) . .
O4 Zn1 N1 119.87(10) 1_565 .
O1 Zn1 N1 144.00(10) . .
O1W Zn1 N1 96.34(10) . .
O4 Zn1 N2 94.39(11) 1_565 .
O1 Zn1 N2 88.49(10) . .
O1W Zn1 N2 173.30(10) . .
N1 Zn1 N2 77.12(10) . .
O4 Zn1 O2 150.04(9) 1_565 .
O1 Zn1 O2 58.53(9) . .
O1W Zn1 O2 85.64(9) . .
N1 Zn1 O2 89.89(9) . .
N2 Zn1 O2 95.74(10) . .
O4 Zn1 C7 122.32(10) 1_565 .
O1 Zn1 C7 29.20(10) . .
O1W Zn1 C7 92.58(10) . .
N1 Zn1 C7 117.40(11) . .
N2 Zn1 C7 91.80(10) . .
O2 Zn1 C7 29.34(9) . .
Zn1 O1W H1A 109.5 . .
Zn1 O1W H1B 109.5 . .
H1A O1W H1B 116.8 . .
C7 O1 Zn1 96.6(2) . .
H2A O2W H2B 115(6) . .
C7 O2 Zn1 83.52(19) . .
C8 O4 Zn1 113.4(2) . 1_545
C13 N1 C24 117.9(3) . .
C13 N1 Zn1 127.3(2) . .
C24 N1 Zn1 114.5(2) . .
C22 N2 C23 117.8(3) . .
C22 N2 Zn1 129.0(2) . .
C23 N2 Zn1 112.8(2) . .
C6 C1 C2 119.4(3) . .
C6 C1 C7 120.1(3) . .
C2 C1 C7 120.5(3) . .
C3 C2 C1 120.4(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 119.3(3) . .
C2 C3 C8 119.9(3) . .
C4 C3 C8 120.8(3) . .
C5 C4 C3 121.3(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 117.8(3) . .
C4 C5 C9 122.3(3) . .
C6 C5 C9 119.9(3) . .
C1 C6 C5 121.7(3) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
O1 C7 O2 121.3(3) . .
O1 C7 C1 118.9(3) . .
O2 C7 C1 119.8(3) . .
O1 C7 Zn1 54.23(16) . .
O2 C7 Zn1 67.14(17) . .
C1 C7 Zn1 172.9(2) . .
O3 C8 O4 124.2(3) . .
O3 C8 C3 118.6(3) . .
O4 C8 C3 117.1(3) . .
C12 C9 C11 109.8(4) . .
C12 C9 C10 109.4(4) . .
C11 C9 C10 107.1(3) . .
C12 C9 C5 109.4(3) . .
C11 C9 C5 111.9(3) . .
C10 C9 C5 109.2(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 122.4(3) . .
N1 C13 H13A 118.8 . .
C14 C13 H13A 118.8 . .
C15 C14 C13 120.4(4) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C14 C15 C16 119.0(4) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C15 C16 C24 117.2(3) . .
C15 C16 C17 123.6(3) . .
C24 C16 C17 119.2(3) . .
C18 C17 C16 121.1(3) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C19 121.0(3) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C23 C19 C20 117.4(3) . .
C23 C19 C18 119.2(3) . .
C20 C19 C18 123.4(3) . .
C21 C20 C19 119.2(4) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
C20 C21 C22 120.2(4) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
N2 C22 C21 122.1(4) . .
N2 C22 H22A 119.0 . .
C21 C22 H22A 119.0 . .
N2 C23 C19 123.2(3) . .
N2 C23 C24 117.0(3) . .
C19 C23 C24 119.8(3) . .
N1 C24 C16 123.0(3) . .
N1 C24 C23 117.3(3) . .
C16 C24 C23 119.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.029(2) 1_565
Zn1 O1 2.091(2) .
Zn1 O1W 2.100(2) .
Zn1 N1 2.123(3) .
Zn1 N2 2.182(3) .
Zn1 O2 2.374(2) .
Zn1 C7 2.560(3) .
O1W H1A 0.8400 .
O1W H1B 0.8400 .
O1 C7 1.257(4) .
O2W H2A 0.85(5) .
O2W H2B 0.85(5) .
O2 C7 1.263(4) .
O3 C8 1.245(4) .
O4 C8 1.266(4) .
O4 Zn1 2.029(2) 1_545
N1 C13 1.323(4) .
N1 C24 1.365(4) .
N2 C22 1.326(4) .
N2 C23 1.362(4) .
C1 C6 1.392(4) .
C1 C2 1.393(4) .
C1 C7 1.496(4) .
C2 C3 1.386(4) .
C2 H2 0.9500 .
C3 C4 1.408(5) .
C3 C8 1.508(5) .
C4 C5 1.394(5) .
C4 H4 0.9500 .
C5 C6 1.397(4) .
C5 C9 1.538(5) .
C6 H6 0.9500 .
C9 C12 1.516(7) .
C9 C11 1.527(5) .
C9 C10 1.538(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.396(5) .
C13 H13A 0.9500 .
C14 C15 1.364(6) .
C14 H14A 0.9500 .
C15 C16 1.403(5) .
C15 H15A 0.9500 .
C16 C24 1.409(4) .
C16 C17 1.430(5) .
C17 C18 1.350(5) .
C17 H17A 0.9500 .
C18 C19 1.441(5) .
C18 H18A 0.9500 .
C19 C23 1.397(5) .
C19 C20 1.405(5) .
C20 C21 1.352(6) .
C20 H20A 0.9500 .
C21 C22 1.407(6) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.440(4) .
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
O1W H1B O2W 0.84 1.94 2.737(4) 158.0 .
O1W H1A O2 0.84 1.97 2.751(3) 154.4 2_666
O2W H2A O3 0.85(5) 1.88(5) 2.727(4) 173(6) 2_666
