#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/62/7216296.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_7216296
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         Cu(2,2'-bipy)(AcO)2
_chemical_formula_sum            'C14 H14 Cu N2 O6.5'
_chemical_formula_weight         377.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.395(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.758(4)
_cell_length_b                   11.135(3)
_cell_length_c                   17.341(4)
_cell_measurement_temperature    153(2)
_cell_volume                     3182.7(14)
_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 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX SAMRT 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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14022
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+22.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                2901
_reflns_number_total             3685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311278k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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      C2/c
_cod_original_formula_sum        'C14 H14 Cu N2 O6.50'
_cod_database_code               7216296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu1 Cu 0.09696(3) 0.11773(5) -0.19758(3) 0.01380(17) Uani 1 1 d .
N1 N 0.1034(2) -0.0633(3) -0.1992(2) 0.0167(8) Uani 1 1 d .
N2 N 0.1034(2) -0.7008(3) -0.1970(2) 0.0172(8) Uani 1 1 d .
C1 C 0.1404(3) -0.1259(4) -0.2491(3) 0.0191(10) Uani 1 1 d .
H1 H 0.1654 -0.0828 -0.2856 0.023 Uiso 1 1 calc R
C2 C 0.1437(3) -0.2498(4) -0.2497(3) 0.0191(10) Uani 1 1 d .
H2 H 0.1698 -0.2905 -0.2864 0.023 Uiso 1 1 calc R
C3 C 0.1089(3) -0.3133(4) -0.1968(3) 0.0154(9) Uiso 1 1 d .
C4 C 0.1069(3) -0.4463(4) -0.1964(3) 0.0163(10) Uani 1 1 d .
C5 C 0.1573(3) -0.5160(4) -0.2361(3) 0.0197(10) Uani 1 1 d .
H5 H 0.1943 -0.4776 -0.2637 0.024 Uiso 1 1 calc R
C6 C 0.1526(3) -0.6401(4) -0.2350(3) 0.0211(11) Uani 1 1 d .
H6 H 0.1865 -0.6845 -0.2629 0.025 Uiso 1 1 calc R
C7 C 0.0563(3) -0.6375(4) -0.1571(3) 0.0193(10) Uani 1 1 d .
H7 H 0.0220 -0.6793 -0.1282 0.023 Uiso 1 1 calc R
C8 C 0.0559(3) -0.5130(4) -0.1567(3) 0.0185(10) Uani 1 1 d .
H8 H 0.0203 -0.4719 -0.1289 0.022 Uiso 1 1 calc R
C9 C 0.0699(3) -0.2502(4) -0.1453(3) 0.0215(11) Uani 1 1 d .
H9 H 0.0444 -0.2914 -0.1084 0.026 Uiso 1 1 calc R
C10 C 0.0689(3) -0.1272(4) -0.1489(3) 0.0218(10) Uani 1 1 d .
H10 H 0.0421 -0.0848 -0.1134 0.026 Uiso 1 1 calc R
C11 C 0.0964(3) 0.1222(4) -0.3570(3) 0.0171(9) Uani 1 1 d .
C12 C 0.0604(3) 0.1189(6) -0.4429(3) 0.0340(13) Uani 1 1 d .
H12A H 0.0662 0.1980 -0.4661 0.051 Uiso 1 1 calc R
H12B H 0.0028 0.0979 -0.4496 0.051 Uiso 1 1 calc R
H12C H 0.0889 0.0587 -0.4691 0.051 Uiso 1 1 calc R
C13 C 0.2099(3) 0.1061(4) -0.0640(3) 0.0207(10) Uani 1 1 d .
C14 C 0.2415(3) 0.0864(5) 0.0222(3) 0.0309(13) Uani 1 1 d .
H14A H 0.2361 0.0013 0.0349 0.046 Uiso 1 1 calc R
H14B H 0.2102 0.1352 0.0531 0.046 Uiso 1 1 calc R
H14C H 0.2988 0.1096 0.0346 0.046 Uiso 1 1 calc R
O1 O 0.04615(19) 0.1164(3) -0.30940(18) 0.0170(7) Uani 1 1 d .
O2 O 0.1702(2) 0.1287(3) -0.3354(2) 0.0225(7) Uani 1 1 d .
O3 O 0.1331(2) 0.1144(3) -0.08395(19) 0.0220(7) Uani 1 1 d .
O4 O 0.2561(2) 0.1160(5) -0.1117(2) 0.0429(11) Uani 1 1 d .
O5 O 0.2200(3) 0.3032(5) -0.4376(3) 0.0559(14) Uani 1 1 d .
O6 O 0.4108(5) 0.1916(9) -0.0444(5) 0.044(2) Uani 0.50 1 d P
O7 O 0.4373(6) -0.0626(11) -0.0269(6) 0.048(3) Uani 0.50 1 d P
O8 O 0.4006(7) -0.0282(13) -0.0603(7) 0.066(4) Uani 0.50 1 d P
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'
Cu Cu 0.3201 1.2651 '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
O3 Cu1 O1 172.48(14) . .
O3 Cu1 N1 89.28(16) . .
O1 Cu1 N1 89.62(15) . .
O3 Cu1 N2 90.44(16) . 1_565
O1 Cu1 N2 91.45(15) . 1_565
N1 Cu1 N2 173.80(16) . 1_565
O3 Cu1 O1 94.55(12) . 2_554
O1 Cu1 O1 78.08(13) . 2_554
N1 Cu1 O1 92.87(14) . 2_554
N2 Cu1 O1 93.32(14) 1_565 2_554
C10 N1 C1 116.6(4) . .
C10 N1 Cu1 119.5(3) . .
C1 N1 Cu1 123.9(3) . .
C6 N2 C7 117.7(4) . .
C6 N2 Cu1 122.8(3) . 1_545
C7 N2 Cu1 119.5(3) . 1_545
N1 C1 C2 123.1(4) . .
C3 C2 C1 119.2(4) . .
C2 C3 C9 118.4(4) . .
C2 C3 C4 122.1(4) . .
C9 C3 C4 119.3(4) . .
C8 C4 C5 114.7(4) . .
C8 C4 C3 123.2(5) . .
C5 C4 C3 122.0(4) . .
C6 C5 C4 120.0(5) . .
N2 C6 C5 123.8(5) . .
N2 C7 C8 122.2(5) . .
C7 C8 C4 121.6(5) . .
C10 C9 C3 118.7(5) . .
N1 C10 C9 123.9(5) . .
O2 C11 O1 123.3(4) . .
O2 C11 C12 120.4(4) . .
O1 C11 C12 116.4(4) . .
O4 C13 O3 122.4(5) . .
O4 C13 C14 121.7(5) . .
O3 C13 C14 115.8(4) . .
C11 O1 Cu1 114.5(3) . .
C11 O1 Cu1 143.4(3) . 2_554
Cu1 O1 Cu1 101.91(13) . 2_554
C13 O3 Cu1 112.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.955(3) .
Cu1 O1 1.972(3) .
Cu1 N1 2.019(4) .
Cu1 N2 2.024(4) 1_565
Cu1 O1 2.423(3) 2_554
N1 C10 1.335(6) .
N1 C1 1.347(6) .
N2 C6 1.329(6) .
N2 C7 1.339(6) .
N2 Cu1 2.024(4) 1_545
C1 C2 1.381(7) .
C2 C3 1.371(7) .
C3 C9 1.388(7) .
C3 C4 1.481(6) .
C4 C8 1.402(7) .
C4 C5 1.415(7) .
C5 C6 1.385(7) .
C7 C8 1.386(7) .
C9 C10 1.371(7) .
C11 O2 1.228(6) .
C11 O1 1.283(6) .
C11 C12 1.503(7) .
C13 O4 1.235(6) .
C13 O3 1.274(6) .
C13 C14 1.509(7) .
O1 Cu1 2.423(3) 2_554
O7 O8 0.855(12) .
