#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511403.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_4511403
loop_
_publ_author_name
'Wang, Xiu-li'
'Sui, Fang-fang'
'Lin, Hong-yan'
'Zhang, Ju-wen'
'Liu, Guo-cheng'
_publ_section_title
;
 Multifunctional Cobalt(II) Coordination Polymers Tuned by Flexible
 Bis(pyridylamide) Ligands with Different Spacers and Polycarboxylates
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3438
_journal_paper_doi               10.1021/cg500371n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C15 H14 Co N3 O6'
_chemical_formula_sum            'C15 H14 Co N3 O6'
_chemical_formula_weight         391.22
_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                 111.0650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.9376(12)
_cell_length_b                   10.3231(8)
_cell_length_c                   20.0556(15)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.3
_cell_volume                     2886.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1008P)²+3.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                2234
_reflns_number_total             2540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500371n_si_002.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511401--4511410.cif.
;
_cod_original_cell_volume        2885.9(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4511403
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
Co1 Co 0.59188(3) 0.41024(4) 0.09551(2) 0.0228(2) Uani 1 1 d .
O1 O 0.6937(2) -0.0231(2) 0.00122(14) 0.0403(7) Uani 1 1 d .
N1 N 0.5671(2) 0.2108(3) 0.10945(15) 0.0301(7) Uani 1 1 d .
C1 C 0.6069(3) 0.1140(4) 0.0866(2) 0.0335(8) Uani 1 1 d .
H1A H 0.6456 0.1331 0.0605 0.040 Uiso 1 1 calc R
O1W O 0.8356(15) -0.2758(12) 0.2042(8) 0.431(11) Uani 1 1 d .
H1WA H 0.8641 -0.2106 0.1951 0.518 Uiso 1 1 d R
H1WB H 0.8365 -0.2673 0.2466 0.518 Uiso 1 1 d R
N2 N 0.6368(3) -0.1201(3) 0.0796(2) 0.0427(9) Uani 1 1 d .
H2A H 0.6326 -0.1938 0.0983 0.051 Uiso 1 1 calc R
C2 C 0.5929(3) -0.0152(4) 0.10019(18) 0.0333(9) Uani 1 1 d .
O3 O 0.5948(2) 0.3665(3) -0.00195(12) 0.0347(6) Uani 1 1 d .
C3 C 0.5331(3) -0.0437(4) 0.1368(2) 0.0425(10) Uani 1 1 d .
H3A H 0.5214 -0.1292 0.1458 0.051 Uiso 1 1 calc R
O4 O 0.54937(17) 0.5432(2) -0.06937(12) 0.0284(5) Uani 1 1 d .
C4 C 0.4904(3) 0.0577(4) 0.1599(2) 0.0446(10) Uani 1 1 d .
H4A H 0.4500 0.0409 0.1849 0.054 Uiso 1 1 calc R
O5 O 0.62838(19) 0.3645(2) -0.34703(12) 0.0340(6) Uani 1 1 d .
N5 N 0.7496(2) 0.0692(3) -0.12473(16) 0.0284(7) Uani 1 1 d .
H5B H 0.7614 0.0357 -0.0832 0.034 Uiso 1 1 calc R
H5C H 0.7696 0.0314 -0.1550 0.034 Uiso 1 1 calc R
C5 C 0.5082(3) 0.1826(4) 0.1454(2) 0.0407(9) Uani 1 1 d .
H5A H 0.4791 0.2500 0.1608 0.049 Uiso 1 1 calc R
O6 O 0.61531(18) 0.5515(2) -0.29867(12) 0.0291(6) Uani 1 1 d .
C6 C 0.6849(3) -0.1193(3) 0.0340(2) 0.0316(8) Uani 1 1 d .
C7 C 0.7265(3) -0.2499(4) 0.0270(2) 0.0414(10) Uani 1 1 d .
H7A H 0.7732 -0.2747 0.0730 0.050 Uiso 1 1 calc R
H7B H 0.6757 -0.3141 0.0137 0.050 Uiso 1 1 calc R
C15 C 0.5855(2) 0.4316(3) -0.05688(16) 0.0226(7) Uani 1 1 d .
C16 C 0.6210(2) 0.3688(3) -0.11023(16) 0.0220(7) Uani 1 1 d .
C17 C 0.6647(2) 0.2478(3) -0.09497(16) 0.0246(7) Uani 1 1 d .
H17A H 0.6722 0.2075 -0.0518 0.030 Uiso 1 1 calc R
C18 C 0.6970(2) 0.1869(3) -0.14348(17) 0.0241(7) Uani 1 1 d .
C19 C 0.6827(2) 0.2445(3) -0.20935(17) 0.0259(7) Uani 1 1 d .
H19A H 0.7016 0.2016 -0.2429 0.031 Uiso 1 1 calc R
C20 C 0.6403(2) 0.3652(3) -0.22492(17) 0.0242(7) Uani 1 1 d .
C21 C 0.6104(2) 0.4296(3) -0.17461(17) 0.0231(7) Uani 1 1 d .
H21A H 0.5837 0.5120 -0.1843 0.028 Uiso 1 1 calc R
C22 C 0.6271(2) 0.4295(3) -0.29518(17) 0.0250(7) 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'
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
O3 Co1 O4 100.59(10) . 5_665
O3 Co1 O6 169.59(10) . 6_566
O4 Co1 O6 89.81(10) 5_665 6_566
O3 Co1 N1 88.63(11) . .
O4 Co1 N1 92.82(11) 5_665 .
O6 Co1 N1 91.34(10) 6_566 .
O3 Co1 N5 83.44(11) . 7_655
O4 Co1 N5 160.91(11) 5_665 7_655
O6 Co1 N5 86.56(10) 6_566 7_655
N1 Co1 N5 105.98(11) . 7_655
C1 N1 C5 118.6(3) . .
C1 N1 Co1 124.3(3) . .
C5 N1 Co1 117.0(2) . .
N1 C1 C2 122.5(4) . .
C6 N2 C2 127.8(3) . .
C3 C2 C1 118.7(4) . .
C3 C2 N2 116.9(3) . .
C1 C2 N2 124.3(3) . .
C15 O3 Co1 134.1(2) . .
C2 C3 C4 118.7(4) . .
C15 O4 Co1 126.7(2) . 5_665
C5 C4 C3 119.5(4) . .
C18 N5 Co1 114.9(2) . 7_655
N1 C5 C4 121.9(4) . .
C22 O6 Co1 102.4(2) . 6_565
O1 C6 N2 123.7(3) . .
O1 C6 C7 123.2(3) . .
N2 C6 C7 113.2(3) . .
C7 C7 C6 112.7(4) 7_645 .
O3 C15 O4 124.7(3) . .
O3 C15 C16 116.0(3) . .
O4 C15 C16 119.3(3) . .
C17 C16 C21 119.8(3) . .
C17 C16 C15 119.2(3) . .
C21 C16 C15 121.0(3) . .
C18 C17 C16 120.5(3) . .
C17 C18 C19 120.0(3) . .
C17 C18 N5 120.1(3) . .
C19 C18 N5 119.8(3) . .
C20 C19 C18 120.1(3) . .
C19 C20 C21 120.1(3) . .
C19 C20 C22 120.3(3) . .
C21 C20 C22 119.6(3) . .
C16 C21 C20 119.5(3) . .
O5 C22 O6 122.2(3) . .
O5 C22 C20 120.6(3) . .
O6 C22 C20 117.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.022(2) .
Co1 O4 2.040(2) 5_665
Co1 O6 2.061(2) 6_566
Co1 N1 2.128(3) .
Co1 N5 2.235(3) 7_655
O1 C6 1.224(5) .
N1 C1 1.325(5) .
N1 C5 1.354(5) .
C1 C2 1.392(5) .
N2 C6 1.352(5) .
N2 C2 1.402(5) .
C2 C3 1.377(5) .
O3 C15 1.255(4) .
C3 C4 1.389(6) .
O4 C15 1.259(4) .
O4 Co1 2.040(2) 5_665
C4 C5 1.368(6) .
O5 C22 1.243(4) .
N5 C18 1.423(4) .
N5 Co1 2.235(3) 7_655
O6 C22 1.270(4) .
O6 Co1 2.061(2) 6_565
C6 C7 1.513(5) .
C7 C7 1.487(8) 7_645
C15 C16 1.501(4) .
C16 C17 1.392(5) .
C16 C21 1.392(5) .
C17 C18 1.382(5) .
C18 C19 1.393(5) .
C19 C20 1.382(5) .
C20 C21 1.408(5) .
C20 C22 1.505(4) .
