#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511407.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_4511407
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         'C29 H38 Co N4 O12'
_chemical_formula_sum            'C29 H38 Co N4 O12'
_chemical_formula_weight         693.56
_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                97.959(6)
_cell_angle_beta                 90.300(6)
_cell_angle_gamma                110.198(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5278(7)
_cell_length_b                   10.1157(7)
_cell_length_c                   17.7684(13)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.3
_cell_volume                     1589.1(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 0.999
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10103
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.8931
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0558
_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)+(0.0968P)²+1.0240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                4376
_reflns_number_total             5587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500371n_si_002.cif
_cod_data_source_block           compound-7
_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               4511407
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2766(4) -0.5857(3) 0.27596(19) 0.0262(7) Uani 1 1 d . . .
N1 N -0.0159(3) -0.0451(3) 0.26002(17) 0.0336(7) Uani 1 1 d . . .
O1 O 0.1544(3) -0.7957(2) 0.18701(14) 0.0359(6) Uani 1 1 d . . .
Co1 Co 0.17699(5) 0.00258(5) 0.19119(3) 0.03006(19) Uani 1 1 d . . .
O4W O 0.6247(4) -0.0706(3) 0.59808(17) 0.0646(10) Uani 1 1 d . . .
H4WA H 0.5997 -0.1481 0.5672 0.078 Uiso 1 1 d R . .
H4WB H 0.6940 -0.0085 0.5789 0.078 Uiso 1 1 d R . .
C2 C 0.3563(4) -0.5265(3) 0.3446(2) 0.0285(8) Uani 1 1 d . . .
H2 H 0.3903 -0.5818 0.3726 0.034 Uiso 1 1 calc R . .
N2 N 0.3685(3) 0.0701(3) 0.12356(16) 0.0332(7) Uani 1 1 d . . .
O2 O 0.2922(3) -0.8158(2) 0.28034(14) 0.0379(6) Uani 1 1 d . . .
O2W O 0.0155(5) -0.2282(5) -0.0628(2) 0.0941(13) Uani 1 1 d . . .
H2WA H -0.0272 -0.2235 -0.1040 0.113 Uiso 1 1 d R . .
H2WB H 0.0981 -0.1587 -0.0557 0.113 Uiso 1 1 d R . .
C3 C 0.3854(4) -0.3831(3) 0.3718(2) 0.0279(7) Uani 1 1 d . . .
N3 N -0.1236(4) -0.1976(4) 0.43595(18) 0.0431(8) Uani 1 1 d . . .
H3 H -0.2083 -0.2495 0.4504 0.052 Uiso 1 1 calc R . .
O3 O 0.4500(3) -0.2062(3) 0.47984(15) 0.0444(7) Uani 1 1 d . . .
O3W O 0.2001(7) -0.5019(5) 0.0326(3) 0.1196(18) Uani 1 1 d . . .
H3WA H 0.2141 -0.4479 0.0751 0.144 Uiso 1 1 d R . .
H3WB H 0.2623 -0.5454 0.0317 0.144 Uiso 1 1 d R . .
C4 C 0.3385(4) -0.2990(3) 0.3282(2) 0.0295(8) Uani 1 1 d . . .
H4 H 0.3569 -0.2036 0.3465 0.035 Uiso 1 1 calc R . .
N4 N 0.4924(4) -0.7076(4) 0.9719(2) 0.0502(10) Uani 1 1 d . . .
H4A H 0.5771 -0.6443 0.9653 0.060 Uiso 1 1 calc R . .
O4 O 0.5706(3) -0.3608(3) 0.46730(16) 0.0476(7) Uani 1 1 d . . .
O1W O 0.0471(3) -0.1241(3) 0.09562(16) 0.0566(8) Uani 1 1 d . . .
H1WA H 0.0716 -0.1702 0.1267 0.068 Uiso 1 1 d R . .
H1WB H -0.0452 -0.1365 0.0999 0.068 Uiso 1 1 d R . .
C5 C 0.2644(4) -0.3588(3) 0.2573(2) 0.0298(8) Uani 1 1 d . A .
O5 O 0.1414(14) -0.3264(6) 0.1483(4) 0.053(3) Uani 0.70(2) 1 d P A 1
O5' O 0.244(3) -0.2974(12) 0.1314(6) 0.040(5) Uani 0.30(2) 1 d P A 2
C6 C 0.2320(4) -0.5021(4) 0.2320(2) 0.0324(8) Uani 1 1 d . . .
H6 H 0.1800 -0.5429 0.1853 0.039 Uiso 1 1 calc R . .
O6 O 0.2452(3) -0.1406(2) 0.23556(14) 0.0354(6) Uani 1 1 d . A .
C7 C 0.2216(5) -0.2667(4) 0.2082(2) 0.0424(10) Uani 1 1 d . . .
O7 O 0.1252(3) -0.1211(4) 0.45986(19) 0.0707(11) Uani 1 1 d . . .
C8 C 0.4761(4) -0.3174(4) 0.4453(2) 0.0310(8) Uani 1 1 d . . .
O8 O 0.2531(4) -0.8032(4) 0.9312(2) 0.0744(11) Uani 1 1 d . . .
C9 C 0.2388(4) -0.7412(4) 0.2463(2) 0.0307(8) Uani 1 1 d . . .
C10 C -0.0169(4) -0.1097(4) 0.3209(2) 0.0343(8) Uani 1 1 d . . .
H10 H 0.0603 -0.1438 0.3286 0.041 Uiso 1 1 calc R . .
C11 C -0.1268(4) -0.1283(4) 0.3729(2) 0.0372(9) Uani 1 1 d . . .
C12 C -0.2437(5) -0.0804(5) 0.3606(2) 0.0468(10) Uani 1 1 d . . .
H12 H -0.3194 -0.0907 0.3945 0.056 Uiso 1 1 calc R . .
C13 C -0.2448(5) -0.0168(5) 0.2966(2) 0.0498(11) Uani 1 1 d . . .
H13 H -0.3229 0.0145 0.2861 0.060 Uiso 1 1 calc R . .
C14 C -0.1298(5) -0.0004(4) 0.2488(2) 0.0453(10) Uani 1 1 d . . .
H14 H -0.1310 0.0440 0.2065 0.054 Uiso 1 1 calc R . .
C15 C 0.0002(5) -0.1901(5) 0.4756(2) 0.0412(9) Uani 1 1 d . . .
C16 C -0.0283(5) -0.2698(5) 0.5427(2) 0.0465(10) Uani 1 1 d . . .
H16A H -0.1155 -0.3558 0.5303 0.056 Uiso 1 1 calc R . .
H16B H -0.0507 -0.2113 0.5856 0.056 Uiso 1 1 calc R . .
C17 C 0.1030(5) -0.3101(5) 0.5657(2) 0.0435(10) Uani 1 1 d . . .
H17A H 0.1920 -0.2251 0.5745 0.052 Uiso 1 1 calc R . .
H17B H 0.1207 -0.3745 0.5242 0.052 Uiso 1 1 calc R . .
C18 C 0.0784(5) -0.3809(5) 0.6368(2) 0.0465(10) Uani 1 1 d . . .
H18A H -0.0039 -0.4712 0.6260 0.056 Uiso 1 1 calc R . .
H18B H 0.0490 -0.3213 0.6765 0.056 Uiso 1 1 calc R . .
C19 C 0.2150(5) -0.4078(5) 0.6667(2) 0.0461(10) Uani 1 1 d . . .
H19A H 0.2445 -0.4680 0.6273 0.055 Uiso 1 1 calc R . .
H19B H 0.2976 -0.3178 0.6779 0.055 Uiso 1 1 calc R . .
C20 C 0.1857(5) -0.4786(5) 0.7379(2) 0.0468(10) Uani 1 1 d . . .
H20A H 0.1552 -0.4185 0.7768 0.056 Uiso 1 1 calc R . .
H20B H 0.1030 -0.5685 0.7263 0.056 Uiso 1 1 calc R . .
C21 C 0.3177(5) -0.5061(5) 0.7692(2) 0.0462(10) Uani 1 1 d . . .
H21A H 0.3975 -0.4157 0.7851 0.055 Uiso 1 1 calc R . .
H21B H 0.3538 -0.5593 0.7290 0.055 Uiso 1 1 calc R . .
C22 C 0.2829(5) -0.5883(5) 0.8362(2) 0.0461(10) Uani 1 1 d . . .
H22A H 0.2497 -0.5337 0.8769 0.055 Uiso 1 1 calc R . .
H22B H 0.2010 -0.6774 0.8207 0.055 Uiso 1 1 calc R . .
C23 C 0.4147(5) -0.6201(5) 0.8663(3) 0.0513(11) Uani 1 1 d . . .
H23A H 0.4549 -0.6650 0.8243 0.062 Uiso 1 1 calc R . .
H23B H 0.4924 -0.5308 0.8868 0.062 Uiso 1 1 calc R . .
C24 C 0.3783(5) -0.7149(5) 0.9271(2) 0.0451(10) Uani 1 1 d . . .
C25 C 0.4960(5) 0.0530(5) 0.1416(2) 0.0478(11) Uani 1 1 d . . .
H25 H 0.4979 -0.0004 0.1800 0.057 Uiso 1 1 calc R . .
C26 C 0.6243(5) 0.1113(6) 0.1057(3) 0.0640(14) Uani 1 1 d . . .
H26 H 0.7117 0.0972 0.1198 0.077 Uiso 1 1 calc R . .
C27 C 0.6245(5) 0.1905(6) 0.0490(3) 0.0570(13) Uani 1 1 d . . .
H27 H 0.7114 0.2310 0.0243 0.068 Uiso 1 1 calc R . .
C28 C 0.4923(4) 0.2089(4) 0.0293(2) 0.0388(9) Uani 1 1 d . . .
C29 C 0.3668(4) 0.1462(4) 0.0679(2) 0.0368(9) Uani 1 1 d . . .
H29 H 0.2774 0.1574 0.0547 0.044 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'
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
C2 C1 C6 120.6(3) . .
C2 C1 C9 120.7(3) . .
C6 C1 C9 118.6(3) . .
C14 N1 C10 117.4(3) . .
C14 N1 Co1 122.6(2) . .
C10 N1 Co1 119.7(3) . .
C9 O1 Co1 91.2(2) . 1_545
O6 Co1 O1W 101.04(12) . .
O6 Co1 O1 156.14(10) . 1_565
O1W Co1 O1 102.75(12) . 1_565
O6 Co1 N2 94.07(11) . .
O1W Co1 N2 90.48(11) . .
O1 Co1 N2 87.51(11) 1_565 .
O6 Co1 N1 90.55(11) . .
O1W Co1 N1 91.38(11) . .
O1 Co1 N1 87.14(11) 1_565 .
N2 Co1 N1 174.60(11) . .
O6 Co1 O2 95.82(9) . 1_565
O1W Co1 O2 163.12(12) . 1_565
O1 Co1 O2 60.37(9) 1_565 1_565
N2 Co1 O2 88.97(11) . 1_565
N1 Co1 O2 87.77(11) . 1_565
O6 Co1 C9 126.00(11) . 1_565
O1W Co1 C9 132.95(13) . 1_565
O1 Co1 C9 30.20(10) 1_565 1_565
N2 Co1 C9 87.58(11) . 1_565
N1 Co1 C9 87.45(11) . 1_565
O2 Co1 C9 30.18(10) 1_565 1_565
C1 C2 C3 119.4(3) . .
C25 N2 C29 118.4(3) . .
C25 N2 Co1 121.2(2) . .
C29 N2 Co1 119.9(2) . .
C9 O2 Co1 88.0(2) . 1_545
C2 C3 C4 120.0(3) . .
C2 C3 C8 119.5(3) . .
C4 C3 C8 120.3(3) . .
C15 N3 C11 125.8(3) . .
C5 C4 C3 119.8(3) . .
C24 N4 C28 127.8(3) . 1_546
C6 C5 C4 119.6(3) . .
C6 C5 C7 120.4(3) . .
C4 C5 C7 120.0(3) . .
C5 C6 C1 120.4(3) . .
C7 O6 Co1 127.6(2) . .
O6 C7 O5 122.9(4) . .
O6 C7 O5' 118.3(6) . .
O5 C7 O5' 43.2(5) . .
O6 C7 C5 117.7(3) . .
O5 C7 C5 118.2(4) . .
O5' C7 C5 113.4(6) . .
O4 C8 O3 124.2(3) . .
O4 C8 C3 121.7(3) . .
O3 C8 C3 114.0(3) . .
O2 C9 O1 120.4(3) . .
O2 C9 C1 120.0(3) . .
O1 C9 C1 119.6(3) . .
O2 C9 Co1 61.85(17) . 1_545
O1 C9 Co1 58.58(17) . 1_545
C1 C9 Co1 177.5(2) . 1_545
N1 C10 C11 123.3(4) . .
C10 C11 C12 118.4(3) . .
C10 C11 N3 121.3(3) . .
C12 C11 N3 120.3(3) . .
C13 C12 C11 118.4(4) . .
C14 C13 C12 119.2(4) . .
N1 C14 C13 123.2(3) . .
O7 C15 N3 122.6(3) . .
O7 C15 C16 122.4(4) . .
N3 C15 C16 115.0(3) . .
C15 C16 C17 113.1(3) . .
C16 C17 C18 112.9(3) . .
C17 C18 C19 114.3(3) . .
C20 C19 C18 112.6(4) . .
C21 C20 C19 114.1(4) . .
C20 C21 C22 113.5(4) . .
C23 C22 C21 113.6(4) . .
C24 C23 C22 114.4(3) . .
O8 C24 N4 121.1(4) . .
O8 C24 C23 122.6(4) . .
N4 C24 C23 116.0(4) . .
N2 C25 C26 122.1(4) . .
C25 C26 C27 120.1(4) . .
C26 C27 C28 118.5(4) . .
C29 C28 C27 118.2(3) . .
C29 C28 N4 123.1(3) . 1_564
C27 C28 N4 118.7(4) . 1_564
N2 C29 C28 122.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.378(5) .
C1 C6 1.391(5) .
C1 C9 1.503(5) .
N1 C14 1.335(5) .
N1 C10 1.338(4) .
N1 Co1 2.163(3) .
O1 C9 1.259(4) .
O1 Co1 2.136(2) 1_545
Co1 O6 2.025(2) .
Co1 O1W 2.083(3) .
Co1 O1 2.136(2) 1_565
Co1 N2 2.151(3) .
Co1 O2 2.207(2) 1_565
Co1 C9 2.502(3) 1_565
C2 C3 1.394(5) .
N2 C25 1.328(5) .
N2 C29 1.338(4) .
O2 C9 1.258(4) .
O2 Co1 2.207(2) 1_545
C3 C4 1.402(5) .
C3 C8 1.498(5) .
N3 C15 1.344(5) .
N3 C11 1.406(5) .
O3 C8 1.306(4) .
C4 C5 1.390(5) .
N4 C24 1.319(5) .
N4 C28 1.412(5) 1_546
O4 C8 1.215(4) .
C5 C6 1.381(5) .
C5 C7 1.511(5) .
O5 C7 1.254(6) .
O5' C7 1.391(14) .
O6 C7 1.242(4) .
O7 C15 1.211(5) .
O8 C24 1.229(5) .
C9 Co1 2.502(3) 1_545
C10 C11 1.382(5) .
C11 C12 1.387(6) .
C12 C13 1.384(6) .
C13 C14 1.368(6) .
C15 C16 1.505(5) .
C16 C17 1.514(5) .
C17 C18 1.517(5) .
C18 C19 1.526(6) .
C19 C20 1.519(5) .
C20 C21 1.499(6) .
C21 C22 1.518(5) .
C22 C23 1.513(6) .
C23 C24 1.506(5) .
C25 C26 1.365(6) .
C26 C27 1.373(6) .
C27 C28 1.385(6) .
C28 C29 1.381(5) .
C28 N4 1.412(5) 1_564
