#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010054.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_7010054
loop_
_publ_author_name
'Tao, Jun'
'Tong, Ming-Liang'
'Chen, Xiao-Ming'
_publ_section_title
;
 Hydrothermal synthesis and crystal structures of three-dimensional
 co-ordination frameworks constructed with mixed terephthalate (tp) and
 4,4'-bipyridine (4,4'-bipy) ligands: [M(tp)(4,4'-bipy)]
 (M = CoII, CdII or ZnII)
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3669
_journal_paper_doi               10.1039/b005438k
_journal_year                    2000
_chemical_formula_sum            'C18 H12 N2 O4 Zn'
_chemical_formula_weight         385.67
_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                67.89(3)
_cell_angle_beta                 68.19(3)
_cell_angle_gamma                65.69(3)
_cell_formula_units_Z            2
_cell_length_a                   9.187(2)
_cell_length_b                   10.276(2)
_cell_length_c                   10.976(2)
_cell_measurement_temperature    293(2)
_cell_volume                     845.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+ (Bruker, 1999)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6923
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          3.713
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²+0.4967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                3816
_reflns_number_total             4698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005438k.txt
_cod_data_source_block           complex3
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.4967P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.4967P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        845.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010054
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.12037(4) 0.38499(3) 0.14717(3) 0.02858(12) Uani 1 d . . .
O3 O 0.0663(3) 0.6032(2) 0.1162(2) 0.0416(5) Uani 1 d . . .
O4 O -0.0012(3) 0.6889(2) -0.0811(2) 0.0413(5) Uani 1 d . . .
N1 N 0.3223(3) 0.3700(3) -0.0329(2) 0.0388(5) Uani 1 d . . .
N2 N 0.9191(3) 0.3824(3) -0.6669(3) 0.0417(6) Uani 1 d . . .
C7 C 0.0644(4) 0.8804(3) 0.0996(3) 0.0433(7) Uani 1 d . . .
H7A H 0.1092 0.7976 0.1683 0.080 Uiso 1 d R . .
O1 O 0.2714(3) 0.3080(2) 0.2714(2) 0.0489(5) Uani 1 d . . .
C5 C 0.0249(3) 0.7053(3) 0.0154(3) 0.0323(5) Uani 1 d . . .
C14 C 0.6932(4) 0.3682(3) -0.4104(3) 0.0400(6) Uani 1 d . . .
C11 C 0.5701(4) 0.3641(3) -0.2770(3) 0.0384(6) Uani 1 d . . .
C6 C 0.0118(3) 0.8579(3) 0.0079(3) 0.0329(5) Uani 1 d . . .
C2 C 0.4122(4) 0.0823(3) 0.4018(3) 0.0413(7) Uani 1 d . . .
C1 C 0.3147(4) 0.1699(3) 0.2970(3) 0.0431(7) Uani 1 d . . .
C8 C 0.0534(4) 1.0226(3) 0.0921(3) 0.0425(7) Uani 1 d . . .
C13 C 0.3908(4) 0.4780(4) -0.0969(4) 0.0488(8) Uani 1 d . . .
H13A H 0.3534 0.5583 -0.0568 0.080 Uiso 1 d R . .
C9 C 0.3837(4) 0.2556(3) -0.0866(3) 0.0502(8) Uani 1 d . . .
H9A H 0.3404 0.1742 -0.0395 0.080 Uiso 1 d R . .
C12 C 0.5115(4) 0.4803(4) -0.2172(4) 0.0511(8) Uani 1 d . . .
H12A H 0.5554 0.5616 -0.2604 0.080 Uiso 1 d R . .
O2 O 0.2803(5) 0.1070(3) 0.2423(3) 0.0835(11) Uani 1 d . . .
C4 C 0.5700(6) -0.0128(6) 0.3689(5) 0.0888(16) Uani 1 d . . .
C10 C 0.5050(4) 0.2487(4) -0.2062(4) 0.0510(8) Uani 1 d . . .
H10A H 0.5454 0.1636 -0.2404 0.080 Uiso 1 d R . .
C17 C 0.8754(7) 0.4791(5) -0.5996(4) 0.0930(19) Uani 1 d . . .
H17A H 0.9227 0.5582 -0.6414 0.080 Uiso 1 d R . .
C18 C 0.7660(7) 0.4756(5) -0.4732(5) 0.094(2) Uani 1 d . . .
H18A H 0.7408 0.5500 -0.4291 0.080 Uiso 1 d R . .
C16 C 0.8497(6) 0.2775(5) -0.6066(4) 0.0844(17) Uani 1 d . . .
H16A H 0.8758 0.2059 -0.6540 0.080 Uiso 1 d R . .
C15 C 0.7410(7) 0.2658(5) -0.4801(5) 0.0913(19) Uani 1 d . . .
H15A H 0.6982 0.1838 -0.4395 0.080 Uiso 1 d R . .
C3 C 0.3444(6) 0.0959(6) 0.5292(5) 0.0889(17) Uani 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
_geom_angle_publ_flag
O4 Zn1 O3 120.11(9) 2_565 . ?
O4 Zn1 O1 139.75(9) 2_565 . ?
O3 Zn1 O1 99.33(10) . . ?
O4 Zn1 N1 91.07(10) 2_565 . ?
O3 Zn1 N1 94.88(10) . . ?
O1 Zn1 N1 93.44(10) . . ?
O4 Zn1 N2 86.76(10) 2_565 1_456 ?
O3 Zn1 N2 89.40(10) . 1_456 ?
O1 Zn1 N2 85.87(10) . 1_456 ?
N1 Zn1 N2 175.72(9) . 1_456 ?
C5 O3 Zn1 127.53(19) . . ?
C5 O4 Zn1 149.5(2) . 2_565 ?
C9 N1 C13 116.8(3) . . ?
C9 N1 Zn1 122.6(2) . . ?
C13 N1 Zn1 120.6(2) . . ?
C17 N2 C16 115.4(3) . . ?
C17 N2 Zn1 119.8(2) . 1_654 ?
C16 N2 Zn1 124.2(2) . 1_654 ?
C6 C7 C8 120.4(2) . . ?
C1 O1 Zn1 104.86(19) . . ?
O4 C5 O3 125.4(2) . . ?
O4 C5 C6 117.4(2) . . ?
O3 C5 C6 117.2(2) . . ?
C18 C14 C15 114.9(3) . . ?
C18 C14 C11 122.1(3) . . ?
C15 C14 C11 122.9(3) . . ?
C10 C11 C12 116.5(3) . . ?
C10 C11 C14 122.9(3) . . ?
C12 C11 C14 120.6(3) . . ?
C7 C6 C8 120.2(2) . 2_575 ?
C7 C6 C5 120.4(2) . . ?
C8 C6 C5 119.4(2) 2_575 . ?
C3 C2 C4 119.4(3) . . ?
C3 C2 C1 119.6(3) . . ?
C4 C2 C1 121.0(3) . . ?
O2 C1 O1 123.1(3) . . ?
O2 C1 C2 120.4(3) . . ?
O1 C1 C2 116.5(3) . . ?
C7 C8 C6 119.3(3) . 2_575 ?
N1 C13 C12 123.4(3) . . ?
N1 C9 C10 123.4(3) . . ?
C13 C12 C11 119.7(3) . . ?
C2 C4 C3 119.2(4) . 2_656 ?
C9 C10 C11 120.0(3) . . ?
N2 C17 C18 124.4(3) . . ?
C14 C18 C17 120.6(3) . . ?
N2 C16 C15 123.5(3) . . ?
C14 C15 C16 121.1(3) . . ?
C2 C3 C4 121.3(4) . 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.998(2) 2_565 ?
Zn1 O3 2.0065(19) . ?
Zn1 O1 2.025(2) . ?
Zn1 N1 2.154(2) . ?
Zn1 N2 2.186(3) 1_456 ?
O3 C5 1.257(3) . ?
O4 C5 1.250(3) . ?
O4 Zn1 1.998(2) 2_565 ?
N1 C9 1.333(4) . ?
N1 C13 1.334(4) . ?
N2 C17 1.304(4) . ?
N2 C16 1.312(4) . ?
N2 Zn1 2.186(3) 1_654 ?
C7 C6 1.388(4) . ?
C7 C8 1.395(4) . ?
O1 C1 1.253(4) . ?
C5 C6 1.495(3) . ?
C14 C18 1.354(5) . ?
C14 C15 1.364(5) . ?
C14 C11 1.479(4) . ?
C11 C10 1.382(4) . ?
C11 C12 1.394(4) . ?
C6 C8 1.393(4) 2_575 ?
C2 C3 1.339(5) . ?
C2 C4 1.377(6) . ?
C2 C1 1.503(4) . ?
C1 O2 1.216(4) . ?
C8 C6 1.393(4) 2_575 ?
C13 C12 1.373(4) . ?
C9 C10 1.373(4) . ?
C4 C3 1.407(6) 2_656 ?
C17 C18 1.376(5) . ?
C16 C15 1.373(5) . ?
C3 C4 1.407(6) 2_656 ?
