#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:10:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180493 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/62/7216297.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_7216297
loop_
_publ_author_name
'Conerney, Brian'
'Jensen, Paul'
'Kruger, Paul E.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
_publ_section_title
;
 Synthesis and structural characterisation of two coordination polymers
 (molecular ladders) incorporating [M(OAc)2]2 secondary building units and
 4,4?-bipyridine [M = Cu(ii), Zn(ii)]
;
_journal_issue                   80
_journal_name_full               CrystEngComm
_journal_page_first              454
_journal_paper_doi               10.1039/b311278k
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         Zn(2,2'-bipy)(AcO)2
_chemical_formula_sum            'C14 H14 N2 O4 Zn'
_chemical_formula_weight         339.64
_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                109.296(4)
_cell_angle_beta                 99.716(4)
_cell_angle_gamma                101.034(4)
_cell_formula_units_Z            2
_cell_length_a                   7.942(3)
_cell_length_b                   9.106(3)
_cell_length_c                   10.593(3)
_cell_measurement_temperature    153(2)
_cell_volume                     687.1(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'BRUKER SHELXL'
_computing_publication_material  'BRUKER SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7698
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0582
_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)+(0.0747P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                2390
_reflns_number_total             3046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311278k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216297
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 -0.33340(6) -0.01928(5) -0.34930(4) 0.01717(17) Uani 1 1 d .
O1 O -0.2377(4) 0.1568(3) -0.4144(3) 0.0238(7) Uani 1 1 d .
O2 O -0.4042(4) 0.1150(4) -0.6221(3) 0.0254(7) Uani 1 1 d .
O3 O -0.2792(4) -0.1682(4) -0.2332(3) 0.0280(7) Uani 1 1 d .
O4 O -0.0493(4) -0.0079(4) -0.2475(3) 0.0330(8) Uani 1 1 d .
N1 N -0.3479(4) 0.1740(4) -0.1668(3) 0.0185(7) Uani 1 1 d .
N2 N -0.3271(4) 0.7938(4) 0.4616(3) 0.0163(7) Uani 1 1 d .
C1 C -0.2432(5) 0.3240(5) -0.1243(4) 0.0241(9) Uani 1 1 d .
H1 H -0.1674 0.3465 -0.1799 0.029 Uiso 1 1 calc R
C2 C -0.2385(6) 0.4474(5) -0.0052(4) 0.0244(9) Uani 1 1 d .
H2 H -0.1622 0.5517 0.0188 0.029 Uiso 1 1 calc R
C3 C -0.3453(5) 0.4200(5) 0.0805(4) 0.0171(8) Uani 1 1 d .
C4 C -0.3381(5) 0.5486(5) 0.2120(4) 0.0169(8) Uani 1 1 d .
C5 C -0.2293(5) 0.7042(5) 0.2543(4) 0.0197(8) Uani 1 1 d .
H5 H -0.1566 0.7301 0.1980 0.024 Uiso 1 1 calc R
C6 C -0.2266(5) 0.8205(5) 0.3773(4) 0.0196(8) Uani 1 1 d .
H6 H -0.1496 0.9252 0.4040 0.023 Uiso 1 1 calc R
C7 C -0.4319(6) 0.6437(5) 0.4215(4) 0.0205(9) Uani 1 1 d .
H7 H -0.5029 0.6216 0.4801 0.025 Uiso 1 1 calc R
C8 C -0.4426(6) 0.5196(5) 0.2999(4) 0.0209(9) Uani 1 1 d .
H8 H -0.5198 0.4157 0.2762 0.025 Uiso 1 1 calc R
C9 C -0.4551(6) 0.2638(5) 0.0372(4) 0.0222(9) Uani 1 1 d .
H9 H -0.5309 0.2376 0.0915 0.027 Uiso 1 1 calc R
C10 C -0.4526(6) 0.1474(5) -0.0857(4) 0.0237(9) Uani 1 1 d .
H10 H -0.5299 0.0425 -0.1139 0.028 Uiso 1 1 calc R
C11 C -0.2700(5) 0.1860(5) -0.5234(4) 0.0193(8) Uani 1 1 d .
C12 C -0.1329(6) 0.3163(6) -0.5331(5) 0.0345(11) Uani 1 1 d .
H12A H -0.0361 0.2729 -0.5626 0.052 Uiso 1 1 calc R
H12B H -0.0862 0.4045 -0.4425 0.052 Uiso 1 1 calc R
H12C H -0.1862 0.3571 -0.6005 0.052 Uiso 1 1 calc R
C13 C -0.1147(6) -0.1153(5) -0.2081(4) 0.0241(9) Uani 1 1 d .
C14 C -0.0009(8) -0.1860(8) -0.1307(6) 0.0509(15) Uani 1 1 d .
H14A H -0.0366 -0.1804 -0.0455 0.076 Uiso 1 1 calc R
H14B H 0.1233 -0.1250 -0.1078 0.076 Uiso 1 1 calc R
H14C H -0.0146 -0.2989 -0.1880 0.076 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 O2 123.35(13) . 2_454
O1 Zn1 O3 147.96(12) . .
O2 Zn1 O3 88.48(12) 2_454 .
O1 Zn1 N2 91.84(12) . 1_544
O2 Zn1 N2 91.73(12) 2_454 1_544
O3 Zn1 N2 90.62(12) . 1_544
O1 Zn1 N1 86.15(12) . .
O2 Zn1 N1 87.29(11) 2_454 .
O3 Zn1 N1 92.41(12) . .
N2 Zn1 N1 176.79(13) 1_544 .
O1 Zn1 O4 89.92(12) . .
O2 Zn1 O4 146.52(13) 2_454 .
O3 Zn1 O4 58.10(11) . .
N2 Zn1 O4 90.68(12) 1_544 .
N1 Zn1 O4 91.83(12) . .
O1 Zn1 C13 118.90(13) . .
O2 Zn1 C13 117.61(13) 2_454 .
O3 Zn1 C13 29.13(12) . .
N2 Zn1 C13 90.09(13) 1_544 .
N1 Zn1 C13 93.07(13) . .
O4 Zn1 C13 28.98(12) . .
C11 O1 Zn1 136.8(3) . .
C11 O2 Zn1 137.9(3) . 2_454
C13 O3 Zn1 93.5(3) . .
C13 O4 Zn1 87.6(3) . .
C10 N1 C1 116.1(3) . .
C10 N1 Zn1 122.1(3) . .
C1 N1 Zn1 121.7(3) . .
C7 N2 C6 116.6(3) . .
C7 N2 Zn1 119.9(2) . 1_566
C6 N2 Zn1 123.5(2) . 1_566
N1 C1 C2 124.0(4) . .
C1 C2 C3 120.1(4) . .
C2 C3 C9 116.3(3) . .
C2 C3 C4 121.4(3) . .
C9 C3 C4 122.2(3) . .
C5 C4 C8 116.7(3) . .
C5 C4 C3 122.0(3) . .
C8 C4 C3 121.3(3) . .
C6 C5 C4 120.3(4) . .
N2 C6 C5 123.4(4) . .
N2 C7 C8 123.9(4) . .
C7 C8 C4 119.2(4) . .
C10 C9 C3 119.5(4) . .
N1 C10 C9 123.9(4) . .
O2 C11 O1 125.8(4) . .
O2 C11 C12 118.2(4) . .
O1 C11 C12 116.0(4) . .
O4 C13 O3 120.7(4) . .
O4 C13 C14 121.4(4) . .
O3 C13 C14 117.8(4) . .
O4 C13 Zn1 63.5(2) . .
O3 C13 Zn1 57.3(2) . .
C14 C13 Zn1 174.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.016(3) .
Zn1 O2 2.028(3) 2_454
Zn1 O3 2.164(3) .
Zn1 N2 2.173(3) 1_544
Zn1 N1 2.180(3) .
Zn1 O4 2.298(4) .
Zn1 C13 2.566(4) .
O1 C11 1.264(5) .
O2 C11 1.249(5) .
O2 Zn1 2.028(3) 2_454
O3 C13 1.252(5) .
O4 C13 1.244(5) .
N1 C10 1.339(5) .
N1 C1 1.339(5) .
N2 C7 1.343(5) .
N2 C6 1.343(5) .
N2 Zn1 2.173(3) 1_566
C1 C2 1.374(6) .
C2 C3 1.390(5) .
C3 C9 1.397(5) .
C3 C4 1.479(5) .
C4 C5 1.392(5) .
C4 C8 1.401(5) .
C5 C6 1.374(5) .
C7 C8 1.381(5) .
C9 C10 1.386(5) .
C11 C12 1.493(6) .
C13 C14 1.492(7) .
