#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511404.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_4511404
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         'C16 H20 Co N3 O8'
_chemical_formula_sum            'C16 H20 Co N3 O8'
_chemical_formula_weight         441.28
_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                69.808(2)
_cell_angle_beta                 78.753(3)
_cell_angle_gamma                74.670(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5578(13)
_cell_length_b                   10.1318(15)
_cell_length_c                   11.8526(17)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.3
_cell_volume                     924.1(2)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4666
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²+0.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                2592
_reflns_number_total             3317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500371n_si_002.cif
_cod_data_source_block           compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4511404
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
Co1 Co 0.20400(6) 0.36253(5) 0.36220(4) 0.01960(18) Uani 1 1 d .
O1W O -0.0426(3) 0.3745(3) 0.4069(2) 0.0304(6) Uani 1 1 d .
H1WA H -0.1217 0.3695 0.3760 0.036 Uiso 1 1 d R
H1WB H -0.0728 0.3632 0.4817 0.036 Uiso 1 1 d R
N1 N 0.1825(4) 0.4631(3) 0.1737(3) 0.0245(7) Uani 1 1 d .
O1 O -0.0813(4) 0.8690(3) 0.1418(3) 0.0479(8) Uani 1 1 d .
C1 C 0.2910(5) 0.4203(4) 0.0889(4) 0.0334(10) Uani 1 1 d .
H1A H 0.3720 0.3379 0.1127 0.040 Uiso 1 1 calc R
O2W O -0.2702(3) 0.2737(3) 0.3562(3) 0.0384(7) Uani 1 1 d .
H2WA H -0.2709 0.1974 0.4162 0.046 Uiso 1 1 d R
H2WB H -0.3669 0.3070 0.3372 0.046 Uiso 1 1 d R
O2 O 0.3280(3) 0.1670(3) 0.3549(2) 0.0288(6) Uani 1 1 d .
N2 N -0.0663(4) 0.7895(4) -0.0170(3) 0.0339(8) Uani 1 1 d .
H2B H -0.1032 0.8081 -0.0846 0.041 Uiso 1 1 calc R
C2 C 0.2869(6) 0.4936(5) -0.0324(4) 0.0436(11) Uani 1 1 d .
H2A H 0.3634 0.4605 -0.0894 0.052 Uiso 1 1 calc R
O3 O 0.1472(3) 0.1192(3) 0.2703(3) 0.0314(7) Uani 1 1 d .
O3W O -0.1282(4) 0.0112(3) 0.3128(3) 0.0461(8) Uani 1 1 d .
H3WA H -0.0335 -0.0115 0.3355 0.055 Uiso 1 1 d R
H3WB H -0.1177 0.0014 0.2435 0.055 Uiso 1 1 d R
N3 N 0.7826(4) -0.2769(3) 0.4357(3) 0.0226(7) Uani 1 1 d .
H3B H 0.8185 -0.2127 0.4493 0.027 Uiso 1 1 calc R
H3C H 0.8414 -0.3624 0.4462 0.027 Uiso 1 1 calc R
C3 C 0.1679(6) 0.6174(5) -0.0689(4) 0.0407(11) Uani 1 1 d .
H3A H 0.1628 0.6683 -0.1505 0.049 Uiso 1 1 calc R
O4 O 0.4193(3) -0.5426(2) 0.3264(2) 0.0257(6) Uani 1 1 d .
C4 C 0.0571(5) 0.6635(4) 0.0184(4) 0.0281(9) Uani 1 1 d .
O5 O 0.1778(3) -0.4231(3) 0.3788(2) 0.0231(6) Uani 1 1 d .
C5 C 0.0679(5) 0.5820(4) 0.1385(3) 0.0270(9) Uani 1 1 d .
H5A H -0.0083 0.6116 0.1973 0.032 Uiso 1 1 calc R
C6 C -0.1306(5) 0.8831(4) 0.0474(4) 0.0323(10) Uani 1 1 d .
C7 C -0.2716(5) 1.0010(5) -0.0028(4) 0.0407(11) Uani 1 1 d .
H7A H -0.2448 1.0438 -0.0891 0.049 Uiso 1 1 calc R
H7B H -0.2915 1.0755 0.0353 0.049 Uiso 1 1 calc R
C8 C -0.4248(5) 0.9419(5) 0.0194(4) 0.0396(11) Uani 1 1 d .
H8A H -0.4067 0.8731 -0.0244 0.048 Uiso 1 1 calc R
H8B H -0.4446 0.8910 0.1050 0.048 Uiso 1 1 calc R
C9 C 0.2737(4) 0.0832(4) 0.3214(3) 0.0217(8) Uani 1 1 d .
C10 C 0.3736(4) -0.0687(4) 0.3448(3) 0.0192(8) Uani 1 1 d .
C11 C 0.5299(4) -0.1032(4) 0.3788(3) 0.0207(8) Uani 1 1 d .
H11A H 0.5707 -0.0328 0.3902 0.025 Uiso 1 1 calc R
C12 C 0.6264(4) -0.2415(4) 0.3961(3) 0.0201(8) Uani 1 1 d .
C13 C 0.5631(4) -0.3462(4) 0.3792(3) 0.0201(8) Uani 1 1 d .
H13A H 0.6282 -0.4373 0.3857 0.024 Uiso 1 1 calc R
C14 C 0.4042(4) -0.3154(3) 0.3531(3) 0.0192(8) Uani 1 1 d .
C15 C 0.3089(4) -0.1764(4) 0.3350(3) 0.0204(8) Uani 1 1 d .
H15A H 0.2025 -0.1556 0.3165 0.025 Uiso 1 1 calc R
C16 C 0.3313(4) -0.4331(4) 0.3508(3) 0.0187(8) 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
O2 Co1 O1W 112.91(11) . .
O2 Co1 N1 98.06(11) . .
O1W Co1 N1 93.30(11) . .
O2 Co1 O5 154.68(10) . 1_565
O1W Co1 O5 90.99(10) . 1_565
N1 Co1 O5 88.34(10) . 1_565
O2 Co1 O4 96.07(10) . 1_565
O1W Co1 O4 150.82(10) . 1_565
N1 Co1 O4 85.60(11) . 1_565
O5 Co1 O4 59.84(9) 1_565 1_565
O2 Co1 N3 87.34(10) . 2_656
O1W Co1 N3 85.35(11) . 2_656
N1 Co1 N3 174.54(11) . 2_656
O5 Co1 N3 86.39(10) 1_565 2_656
O4 Co1 N3 92.99(10) 1_565 2_656
C5 N1 C1 118.3(3) . .
C5 N1 Co1 119.1(3) . .
C1 N1 Co1 122.1(3) . .
N1 C1 C2 122.3(4) . .
C9 O2 Co1 124.8(2) . .
C6 N2 C4 125.1(3) . .
C1 C2 C3 119.4(4) . .
C12 N3 Co1 117.3(2) . 2_656
C4 C3 C2 118.6(4) . .
C16 O4 Co1 90.1(2) . 1_545
C3 C4 C5 118.4(4) . .
C3 C4 N2 119.5(4) . .
C5 C4 N2 122.1(4) . .
C16 O5 Co1 89.79(19) . 1_545
N1 C5 C4 123.0(4) . .
O1 C6 N2 122.2(4) . .
O1 C6 C7 122.5(4) . .
N2 C6 C7 115.2(4) . .
C6 C7 C8 110.6(4) . .
C8 C8 C7 113.2(5) 2_475 .
O3 C9 O2 124.5(3) . .
O3 C9 C10 119.7(3) . .
O2 C9 C10 115.9(3) . .
C15 C10 C11 119.4(3) . .
C15 C10 C9 120.3(3) . .
C11 C10 C9 120.3(3) . .
C12 C11 C10 121.1(3) . .
C11 C12 C13 118.7(3) . .
C11 C12 N3 120.5(3) . .
C13 C12 N3 120.7(3) . .
C14 C13 C12 120.5(3) . .
C13 C14 C15 120.2(3) . .
C13 C14 C16 119.9(3) . .
C15 C14 C16 119.8(3) . .
C10 C15 C14 119.8(3) . .
O4 C16 O5 120.2(3) . .
O4 C16 C14 121.0(3) . .
O5 C16 C14 118.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.008(2) .
Co1 O1W 2.055(3) .
Co1 N1 2.134(3) .
Co1 O5 2.197(2) 1_565
Co1 O4 2.202(2) 1_565
Co1 N3 2.263(3) 2_656
N1 C5 1.332(5) .
N1 C1 1.337(5) .
O1 C6 1.222(5) .
C1 C2 1.373(6) .
O2 C9 1.267(4) .
N2 C6 1.359(5) .
N2 C4 1.418(5) .
C2 C3 1.385(6) .
O3 C9 1.252(4) .
N3 C12 1.419(4) .
N3 Co1 2.263(3) 2_656
C3 C4 1.381(6) .
O4 C16 1.255(4) .
O4 Co1 2.202(2) 1_545
C4 C5 1.384(5) .
O5 C16 1.276(4) .
O5 Co1 2.197(2) 1_545
C6 C7 1.505(6) .
C7 C8 1.523(6) .
C8 C8 1.520(8) 2_475
C9 C10 1.509(5) .
C10 C15 1.393(5) .
C10 C11 1.393(5) .
C11 C12 1.394(5) .
C12 C13 1.396(5) .
C13 C14 1.385(5) .
C14 C15 1.396(5) .
C14 C16 1.495(5) .
