#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/34/4513421.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_4513421
loop_
_publ_author_name
'Suvanvapee, Porntiva'
'Boonmak, Jaursup'
'Klongdee, Fatima'
'Pakawatchai, Chaveng'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Youngme, Sujittra'
_publ_section_title
;
 A Series of Cyanoacetato Copper(II) Coordination Polymers with
 VariousN,N′-Ditopic Spacers: Structural Diversity, Supramolecular
 Robustness, and Magnetic Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3804
_journal_paper_doi               10.1021/acs.cgd.5b00453
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C16 H16 Co N4 O6'
_chemical_formula_weight         419.26
_chemical_name_systematic
; 
 diaqua 4,4-bipyridyl-dicyanoacetatocobalt(II) 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8995(5)
_cell_length_b                   18.6577(8)
_cell_length_c                   7.1839(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.92
_cell_volume                     1728.99(12)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer 
;
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19322
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.8460
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0258
_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)+(0.0444P)²+0.5216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1923
_reflns_number_total             2150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00453_si_002.cif
_cod_data_source_block           Cpd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513421--4513426.cif.
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4513421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Co1 Co 1.0000 0.5000 0.0000 0.02315(10) Uani 1 2 d S
C1 C 0.80067(11) 0.58970(7) 0.0138(2) 0.0334(3) Uani 1 1 d .
H1 H 0.7697 0.5451 -0.0027 0.040 Uiso 1 1 calc R
C2 C 0.73792(10) 0.64959(7) 0.01899(19) 0.0326(3) Uani 1 1 d .
H2 H 0.6666 0.6450 0.0048 0.039 Uiso 1 1 calc R
C3 C 0.78201(9) 0.71693(6) 0.04554(17) 0.0242(2) Uani 1 1 d .
C4 C 0.88879(9) 0.71966(7) 0.0686(2) 0.0325(3) Uani 1 1 d .
H4 H 0.9217 0.7632 0.0901 0.039 Uiso 1 1 calc R
C5 C 0.94580(10) 0.65713(7) 0.0593(2) 0.0334(3) Uani 1 1 d .
H5 H 1.0173 0.6602 0.0731 0.040 Uiso 1 1 calc R
C6 C 0.91017(9) 0.40876(6) 0.30618(18) 0.0286(3) Uani 1 1 d .
C7 C 0.82023(10) 0.36426(7) 0.3822(2) 0.0354(3) Uani 1 1 d .
H7A H 0.7690 0.3960 0.4365 0.042 Uiso 1 1 calc R
H7B H 0.7875 0.3386 0.2806 0.042 Uiso 1 1 calc R
C8 C 0.85433(11) 0.31330(8) 0.52194(19) 0.0359(3) Uani 1 1 d .
N1 N 0.90405(8) 0.59261(6) 0.03151(16) 0.0281(2) Uani 1 1 d .
N2 N 0.88186(11) 0.27373(8) 0.6318(2) 0.0546(4) Uani 1 1 d .
O1 O 0.89359(7) 0.43921(5) 0.15319(13) 0.0322(2) Uani 1 1 d .
O3 O 0.99070(7) 0.41213(6) 0.40190(16) 0.0420(3) Uani 1 1 d .
O2 O 1.08430(8) 0.52419(6) 0.24923(13) 0.0350(2) Uani 1 1 d D
H2W H 1.0616(15) 0.5615(7) 0.324(2) 0.066(6) Uiso 1 1 d D
H1W H 1.0649(17) 0.4812(6) 0.309(3) 0.082(7) Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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 Co1 O1 180.00(4) . 5_765
O1 Co1 N1 89.85(4) . 5_765
O1 Co1 N1 90.15(4) 5_765 5_765
O1 Co1 N1 90.15(4) . .
O1 Co1 N1 89.85(4) 5_765 .
N1 Co1 N1 180.0 5_765 .
O1 Co1 O2 89.56(4) . 5_765
O1 Co1 O2 90.44(4) 5_765 5_765
N1 Co1 O2 92.01(4) 5_765 5_765
N1 Co1 O2 87.99(4) . 5_765
O1 Co1 O2 90.44(4) . .
O1 Co1 O2 89.56(4) 5_765 .
N1 Co1 O2 87.99(4) 5_765 .
N1 Co1 O2 92.01(4) . .
O2 Co1 O2 180.00(5) 5_765 .
N1 C1 C2 123.23(12) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.65(12) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 117.05(10) . .
C4 C3 C3 121.41(13) . 2_665
C2 C3 C3 121.52(13) . 2_665
C5 C4 C3 119.45(11) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 123.70(11) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
O3 C6 O1 126.98(12) . .
O3 C6 C7 117.56(12) . .
O1 C6 C7 115.45(11) . .
C8 C7 C6 111.92(11) . .
C8 C7 H7A 109.2 . .
C6 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
C6 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N2 C8 C7 179.36(17) . .
C5 N1 C1 116.89(11) . .
C5 N1 Co1 120.77(8) . .
C1 N1 Co1 122.23(9) . .
C6 O1 Co1 126.42(8) . .
Co1 O2 H2W 118.9(13) . .
Co1 O2 H1W 93.9(14) . .
H2W O2 H1W 106.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0932(9) .
Co1 O1 2.0932(9) 5_765
Co1 N1 2.1375(10) 5_765
Co1 N1 2.1375(10) .
Co1 O2 2.1429(9) 5_765
Co1 O2 2.1429(9) .
C1 N1 1.3407(17) .
C1 C2 1.3803(17) .
C1 H1 0.9300 .
C2 C3 1.3921(17) .
C2 H2 0.9300 .
C3 C4 1.3883(16) .
C3 C3 1.485(2) 2_665
C4 C5 1.3807(16) .
C4 H4 0.9300 .
C5 N1 1.3338(16) .
C5 H5 0.9300 .
C6 O3 1.2474(15) .
C6 O1 1.2556(16) .
C6 C7 1.5278(18) .
C7 C8 1.451(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N2 1.138(2) .
O2 H2W 0.928(9) .
O2 H1W 0.943(9) .
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
N1 C1 C2 C3 -0.7(2) . .
C1 C2 C3 C4 -1.0(2) . .
C1 C2 C3 C3 177.86(9) . 2_665
C2 C3 C4 C5 1.7(2) . .
C3 C3 C4 C5 -177.09(11) 2_665 .
C3 C4 C5 N1 -1.0(2) . .
O3 C6 C7 C8 -19.86(18) . .
O1 C6 C7 C8 161.27(12) . .
C6 C7 C8 N2 24(18) . .
C4 C5 N1 C1 -0.6(2) . .
C4 C5 N1 Co1 175.61(12) . .
C2 C1 N1 C5 1.5(2) . .
C2 C1 N1 Co1 -174.72(10) . .
O1 Co1 N1 C5 141.66(11) . .
O1 Co1 N1 C5 -38.34(11) 5_765 .
N1 Co1 N1 C5 -40(100) 5_765 .
O2 Co1 N1 C5 -128.78(11) 5_765 .
O2 Co1 N1 C5 51.22(11) . .
O1 Co1 N1 C1 -42.29(11) . .
O1 Co1 N1 C1 137.71(11) 5_765 .
N1 Co1 N1 C1 136(100) 5_765 .
O2 Co1 N1 C1 47.27(11) 5_765 .
O2 Co1 N1 C1 -132.73(11) . .
O3 C6 O1 Co1 4.56(19) . .
C7 C6 O1 Co1 -176.69(8) . .
O1 Co1 O1 C6 -113(73) 5_765 .
N1 Co1 O1 C6 62.61(10) 5_765 .
N1 Co1 O1 C6 -117.39(10) . .
O2 Co1 O1 C6 154.62(10) 5_765 .
O2 Co1 O1 C6 -25.38(10) . .
